[(3aS,6aS)-2-(2,3,6-trimethylquinoline-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 484057
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)c2c3c(nc(c2C)C)ccc(c3)C)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H26N2O2/c1-13-6-7-18-17(9-13)19(14(2)15(3)22-18)20(25)23-10-16-5-4-8-21(16,11-23)12-24/h6-7,9,16,24H,4-5,8,10-12H2,1-3H3/t16-,21+/m1/s1
• InChIKey: YKKQPBPZQYBFPD-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-(2,3,6-trimethylquinoline-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(2,3,6-trimethylquinoline-4-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(2,3,6-trimethyl-4-quinolinyl)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): 2.7888887
• LogD (pH = 7.4): 2.8007677
• Log P: 2.8009214
• Molar Refractivity: 98.9808 cm^3
• Polarizability: 38.972706 Å^3
• Polar Surface Area: 53.43 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: 2.1
• LOG S: -3.46
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2