chempirical

Saxagliptin

C18H25N3O2CAS 361442-04-8315.42 g/mol

Open in Covalent MOL file
NNOH2NOH
AlcoholAmideNitrilePrimary amine

Properties

Molecular formula
C18H25N3O2
Molar mass
315.42 g/mol
Exact mass
315.1947 Da
logP
1.16Crippen estimate
Polar surface area
90.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
S, S, S, Sin SMILES atom order

Identifiers

CAS number
361442-04-8
SMILES
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey
QGJUIPDUBHWZPV-SGTAVMJGSA-N
InChI
InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)-
  • 2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-amino(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)-
  • (1S,3S,5S)-2-[(2S)-2-Amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
  • BMS 477118
  • BMS 477118-11
  • Onglyza

Work with Saxagliptin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Saxagliptin hydrate945667-22-194 % similar Vildagliptin274901-16-539 % similar (αS)-Α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid361442-00-432 % similar 3-Amino-1-adamantanol702-82-931 % similar 2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid709031-28-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook