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

• ChemBase编号: 744267
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-21-7-6-14-10-23(12-20(14,11-21)19(25)26)18(24)17-8-13-4-5-15(27-3)9-16(13)22(17)2/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,25,26)/t14-,20-/m0/s1
• InChIKey: AXQQURVFFGFXMU-XOBRGWDASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2814934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.71622
• LogD (pH = 7.4): -1.7189982
• Log P: -1.714872
• 摩尔折射率: 101.6231 cm^3
• 极化性: 39.80642 Å^3
• 极化表面积: 75.01 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: 1
• Log P: 0.49
• LOG S: -2.33
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3