3-(1-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl}piperidin-4-yl)propanoic acid

• ChemBase编号: 818552
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)O)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: OC(=O)CCC1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H28N2O4/c1-15-2-4-17(5-3-15)13-23-14-18(12-19(23)24)21(27)22-10-8-16(9-11-22)6-7-20(25)26/h2-5,16,18H,6-14H2,1H3,(H,25,26)
• InChIKey: DQCAFZVEDSWTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl}piperidin-4-yl)propanoic acid
• IUPAC传统名: 3-(1-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl}piperidin-4-yl)propanoic acid
• 别名: 3-(1-{[1-(4-methylbenzyl)-5-oxopyrrolidin-3-yl]carbonyl}piperidin-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.3152237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39699206
• LogD (pH = 7.4): -1.3445565
• Log P: 1.6073035
• 摩尔折射率: 102.0679 cm^3
• 极化性: 39.36448 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.36
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6