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

• ChemBase编号: 686352
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C21H26N2O2/c1-3-15-6-7-19-17(10-15)18(9-14(2)22-19)20(25)23-11-16-5-4-8-21(16,12-23)13-24/h6-7,9-10,16,24H,3-5,8,11-13H2,1-2H3/t16-,21+/m1/s1
• InChIKey: OUNYHJKLDQMYST-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-(6-ethyl-2-methylquinoline-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-(6-ethyl-2-methylquinoline-4-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7270906
• LogD (pH = 7.4): 2.7320056
• Log P: 2.7320688
• 摩尔折射率: 98.5406 cm^3
• 极化性: 39.051327 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.53
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3