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

• ChemBase编号: 337208
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [C@]12(CN(C[C@@H]1CCN(C2)C)C1CCN(CC1)CCc1ccccc1)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C1CCN(CC1)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H33N3O2/c1-23-11-8-19-15-25(17-22(19,16-23)21(26)27)20-9-13-24(14-10-20)12-7-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,26,27)/t19-,22-/m0/s1
• InChIKey: CTLXGVCGNJHVES-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9506593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3839393
• LogD (pH = 7.4): -1.9718608
• Log P: -0.849594
• 摩尔折射率: 109.1762 cm^3
• 极化性: 42.624416 Å^3
• 极化表面积: 47.02 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.73
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5