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

• ChemBase编号: 674964
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@]12(CN(C(=O)CCc3cnccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1cccnc1)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-19-8-6-14-10-20(12-17(14,11-19)16(22)23)15(21)5-4-13-3-2-7-18-9-13/h2-3,7,9,14H,4-6,8,10-12H2,1H3,(H,22,23)/t14-,17-/m0/s1
• InChIKey: PWXQGMWOOXJGDW-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.214303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6849682
• LogD (pH = 7.4): -2.597664
• Log P: -2.596543
• 摩尔折射率: 85.7947 cm^3
• 极化性: 33.33704 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.76
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4