chempirical

Saxagliptin hydrate

C18H27N3O3CAS 945667-22-1333.43 g/mol

Open in Covalent MOL file
NNOH2NOHH2O
AlcoholAmideNitrilePrimary amine

Properties

Molecular formula
C18H27N3O3
Molar mass
333.43 g/mol
Exact mass
333.2052 Da
logP
0.33Crippen estimate
Polar surface area
121.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
S, S, S, Sin SMILES atom order

Identifiers

CAS number
945667-22-1
SMILES
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O
InChIKey
AFNTWHMDBNQQPX-NHKADLRUSA-N
InChI
InChI=1S/C18H25N3O2.H2O/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;1H2/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

2 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]-, hydrate (1:1), (1S,3S,5S)-
  • Saxagliptin monohydrate

Work with Saxagliptin hydrate

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

Saxagliptin361442-04-894 % similar Vildagliptin274901-16-537 % similar (αS)-Α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid361442-00-431 % similar

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

Elsewhere

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