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Molecule
Cebranopadol
CAS: 863513-91-1 · C24H27FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 863513-91-1
- Molecular Formula
- C24H27FN2O
- Molecular Mass
- 378.49 g/mol
Identifiers
CAS Registry Number
863513-91-1
SMILES
CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
InChI Key
CSMVOZKEWSOFER-RQNOJGIXNA-N
InChI
InChI=1/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24-
Names and Synonyms
- Cebranopadol Common Name
- Spiro[cyclohexane-1,1′(3′H)-pyrano[3,4-b]indol]-4-amine, 6′-fluoro-4′,9′-dihydro-N,N-dimethyl-4-phenyl-, (1α,4β)- Synonym
- Spiro[cyclohexane-1,1′(3′H)-pyrano[3,4-b]indol]-4-amine, 6′-fluoro-4′,9′-dihydro-N,N-dimethyl-4-phenyl-, trans- Synonym
- (1α,4β)-6′-Fluoro-4′,9′-dihydro-N,N-dimethyl-4-phenylspiro[cyclohexane-1,1′(3′H)-pyrano[3,4-b]indol]-4-amine Synonym
- Cebranopadol Synonym
- GRT 6005 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.49 g/mol | CAS Common Chemistry |
| 378.491 g/mol | RDKit | |
| 379.499 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=2NC3=C(C2C1)CCOC34CCC(C=5C=CC=CC5)(N(C)C)CC4 | CAS Common Chemistry |
| InChI | InChI=1/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24- | CAS Common Chemistry |
| InChI Key | InChIKey=CSMVOZKEWSOFER-RQNOJGIXNA-N | CAS Common Chemistry |
| Name | Cebranopadol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.259999999999998 Ų | RDKit |
| 28.26 Ų | RDKit | |
| LogP | 5.106100000000005 | RDKit |
| 5.1061 | RDKit | |
| 5.34 | chempirical lib | |
| Molar Refractivity | 109.86570000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 378.21074170400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 378.49 g/mol. Edit any field — others recompute live.
