[(3aS,6aS)-2-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 496277
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@]2([C@@H](C1)CCC2)CO)C(=O)N1CCCC1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-15-21-8-5-6-16(21)12-23(14-21)13-17-19(20(27)24-9-3-4-10-24)22-18-7-1-2-11-25(17)18/h1-2,7,11,16,26H,3-6,8-10,12-15H2/t16-,21+/m1/s1
• InChIKey: MYFMCKCHOWKYFO-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6808025
• LogD (pH = 7.4): 0.0932239
• Log P: 0.92440313
• Molar Refractivity: 105.8532 cm^3
• Polarizability: 40.027885 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.32
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4