[(3aS,6aS)-2-(2,6,8-trimethylquinoline-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 468839
• 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)c(cc(c3)C)C)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C21H26N2O2/c1-13-7-14(2)19-17(8-13)18(9-15(3)22-19)20(25)23-10-16-5-4-6-21(16,11-23)12-24/h7-9,16,24H,4-6,10-12H2,1-3H3/t16-,21+/m1/s1
• InChIKey: FWVDQIJMEGRYMA-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-(2,6,8-trimethylquinoline-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-(2,6,8-trimethylquinoline-4-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-[(2,6,8-trimethyl-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): 2.795844
• LogD (pH = 7.4): 2.800857
• Log P: 2.8009214
• 摩尔折射率: 98.9808 cm^3
• 极化性: 38.973457 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2