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

• ChemBase编号: 734070
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: [C@]12(CN(C(=O)c3c(c4c(C)cccc4)cccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1c1ccccc1C)C(=O)O
• InChI: InChI=1S/C23H26N2O3/c1-16-7-3-4-8-18(16)19-9-5-6-10-20(19)21(26)25-13-17-11-12-24(2)14-23(17,15-25)22(27)28/h3-10,17H,11-15H2,1-2H3,(H,27,28)/t17-,23-/m0/s1
• InChIKey: WOZWMZMGXHLXCE-SBUREZEXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3553205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3595769
• LogD (pH = 7.4): 0.35658613
• Log P: 0.3611817
• 摩尔折射率: 109.4766 cm^3
• 极化性: 43.031525 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.13
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3