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

• ChemBase编号: 840361
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: [C@]12(CN(C(=O)c3cc(c(cc3)C)O)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(c(c1)O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-11-3-4-12(7-14(11)20)15(21)19-8-13-5-6-18(2)9-17(13,10-19)16(22)23/h3-4,7,13,20H,5-6,8-10H2,1-2H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: GUGHHPSVMNANJD-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.009507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5906247
• LogD (pH = 7.4): -1.6018606
• Log P: -1.5901737
• 摩尔折射率: 86.3213 cm^3
• 极化性: 32.72393 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.56
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2