(3aS,7aR)-5-methyl-2-(quinoxaline-6-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 354149
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: [C@]12(CN(C(=O)c3cc4nccnc4cc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)nccn2)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-21-7-4-13-9-22(11-18(13,10-21)17(24)25)16(23)12-2-3-14-15(8-12)20-6-5-19-14/h2-3,5-6,8,13H,4,7,9-11H2,1H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: UBUQMEBTNXPDNZ-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(quinoxaline-6-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(quinoxaline-6-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-(quinoxalin-6-ylcarbonyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0547636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4746299
• LogD (pH = 7.4): -2.4788573
• Log P: -2.4738982
• 摩尔折射率: 90.6916 cm^3
• 极化性: 36.049797 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.78
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2