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

• ChemBase编号: 779691
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@@]12([C@H](CN(C1)Cc1oc(cc1)c1ccc(cc1)C)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1ccc(o1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-15-3-5-16(6-4-15)19-8-7-18(26-19)12-23-11-17-9-10-22(2)13-21(17,14-23)20(24)25/h3-8,17H,9-14H2,1-2H3,(H,24,25)/t17-,21-/m0/s1
• InChIKey: OACRMQOHIUQZSU-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1674542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3886766
• LogD (pH = 7.4): -0.63754874
• Log P: -0.06380677
• 摩尔折射率: 101.4159 cm^3
• 极化性: 40.431843 Å^3
• 极化表面积: 56.92 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -7.01
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4