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

• ChemBase编号: 841934
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)cn(c2c1cccc2)C
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-20-8-7-13-9-22(12-19(13,11-20)18(24)25)17(23)15-10-21(2)16-6-4-3-5-14(15)16/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,24,25)/t13-,19-/m0/s1
• InChIKey: VOAIIOMZCCSMAW-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4620438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4789474
• LogD (pH = 7.4): -1.4813429
• Log P: -1.4768589
• 摩尔折射率: 95.2824 cm^3
• 极化性: 37.282833 Å^3
• 极化表面积: 65.78 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.49
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2