[(3aS,6aS)-2-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 535966
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)cn2c(nc(c2)C)cc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C17H21N3O2/c1-12-7-19-8-13(4-5-15(19)18-12)16(22)20-9-14-3-2-6-17(14,10-20)11-21/h4-5,7-8,14,21H,2-3,6,9-11H2,1H3/t14-,17+/m1/s1
• InChIKey: BVXGCXTWQXXLLZ-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24779017
• LogD (pH = 7.4): 0.3820901
• Log P: 0.4027276
• Molar Refractivity: 84.8555 cm^3
• Polarizability: 31.791107 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.27
• LOG S: -2.92
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2