(3aS,7aR)-5-methyl-2-{2-[(4-methylphenyl)methyl]benzoyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 776278
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: [C@]12(CN(C(=O)c3c(Cc4ccc(cc4)C)cccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1Cc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C24H28N2O3/c1-17-7-9-18(10-8-17)13-19-5-3-4-6-21(19)22(27)26-14-20-11-12-25(2)15-24(20,16-26)23(28)29/h3-10,20H,11-16H2,1-2H3,(H,28,29)/t20-,24-/m0/s1
• InChIKey: IMNHZDOAQZVAAG-RDPSFJRHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2733736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.804335
• LogD (pH = 7.4): 0.8010475
• Log P: 0.8056425
• 摩尔折射率: 114.0776 cm^3
• 极化性: 43.43431 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.68
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4