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

• ChemBase ID: 334142
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-15-22-10-4-7-18(22)12-25(14-22)21(27)17-8-9-20-23-19(13-24(20)11-17)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,13,18,26H,4,7,10,12,14-15H2/t18-,22+/m1/s1
• InChIKey: RRLDSDGCDDMWKQ-GCJKJVERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(2-phenylimidazo[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): 2.1164916
• LogD (pH = 7.4): 2.3014352
• Log P: 2.304433
• Molar Refractivity: 105.0282 cm^3
• Polarizability: 40.97133 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.23
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3