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Molecule
(9R)-N-[(3-Methoxy-2-Thienyl)Methyl]-9-(2-Pyridinyl)-6-Oxaspiro[4.5]Decane-9-Ethanamine
CAS: 1401028-24-7 · C22H30N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1401028-24-7
- Molecular Formula
- C22H30N2O2S
- Molecular Mass
- 386.56 g/mol
Identifiers
CAS Registry Number
1401028-24-7
SMILES
COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChI Key
DMNOVGJWPASQDL-OAQYLSRUSA-N
InChI
InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1
Names and Synonyms
- (9R)-N-[(3-Methoxy-2-Thienyl)Methyl]-9-(2-Pyridinyl)-6-Oxaspiro[4.5]Decane-9-Ethanamine Synonym
- 6-Oxaspiro[4.5]decane-9-ethanamine, N-[(3-methoxy-2-thienyl)methyl]-9-(2-pyridinyl)-, (9R)- Synonym
- (9R)-N-[(3-Methoxy-2-thienyl)methyl]-9-(2-pyridinyl)-6-oxaspiro[4.5]decane-9-ethanamine Synonym
- Oliceridine Synonym
- TRV 130 Synonym
- Olinvo Synonym
- Olinvyk Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.56 g/mol | CAS Common Chemistry |
| 386.5610000000003 g/mol | RDKit | |
| 386.561 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=CC1C2(CCOC3(CCCC3)C2)CCNCC=4SC=CC4OC | CAS Common Chemistry |
| InChI | InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DMNOVGJWPASQDL-OAQYLSRUSA-N | CAS Common Chemistry |
| Name | (9R)-N-[(3-Methoxy-2-thienyl)methyl]-9-(2-pyridinyl)-6-oxaspiro[4.5]decane-9-ethanamine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.379999999999995 Ų | RDKit |
| 43.38 Ų | RDKit | |
| 42.85 Ų | chempirical lib | |
| LogP | 4.692600000000004 | RDKit |
| 4.6926 | RDKit | |
| 4.79 | chempirical lib | |
| Molar Refractivity | 109.49470000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5909 | RDKit |
| Exact Mass | 386.20279919999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 386.56 g/mol. Edit any field — others recompute live.
