(3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 823451
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@]12(CN(C(=O)CCCc3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-20-11-10-16-12-21(14-19(16,13-20)18(23)24)17(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: KIGGPXPYSUOZHO-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(4-phenylbutanoyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-(4-phenylbutanoyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4496481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9321686
• LogD (pH = 7.4): -0.9341919
• Log P: -0.93012995
• 摩尔折射率: 92.5526 cm^3
• 极化性: 36.058475 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5