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

• ChemBase编号: 672823
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: [C@]12(CN(C(=O)C(=O)Nc3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C(=O)Nc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-19-8-7-12-9-20(11-17(12,10-19)16(23)24)15(22)14(21)18-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,18,21)(H,23,24)/t12-,17-/m0/s1
• InChIKey: JNGZGGWZYDEDFY-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1247356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2609231
• LogD (pH = 7.4): -2.2643037
• Log P: -2.2600224
• 摩尔折射率: 88.7009 cm^3
• 极化性: 33.62274 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.93
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3