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

• ChemBase编号: 447204
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: [C@]12(CN(C(=O)c3c(OC)cccc3C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O)C
• InChI: InChI=1S/C18H24N2O4/c1-12-5-4-6-14(24-3)15(12)16(21)20-9-13-7-8-19(2)10-18(13,11-20)17(22)23/h4-6,13H,7-11H2,1-3H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: PEUNWZQVRUOYBB-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2264993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4449844
• LogD (pH = 7.4): -1.4487147
• Log P: -1.4438319
• 摩尔折射率: 90.8036 cm^3
• 极化性: 34.62953 Å^3
• 极化表面积: 70.08 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: 1.35
• LOG S: -2.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3