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

• ChemBase编号: 498743
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@]12(CN(C(=O)CCC(=O)c3ccc(cc3)OC)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-21-10-9-15-11-22(13-20(15,12-21)19(25)26)18(24)8-7-17(23)14-3-5-16(27-2)6-4-14/h3-6,15H,7-13H2,1-2H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: ISIZECVICDSIFN-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1115117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2307684
• LogD (pH = 7.4): -2.254456
• Log P: -2.2304826
• 摩尔折射率: 99.8023 cm^3
• 极化性: 38.669 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6