2-(3,4-dimethylphenyl)-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

• ChemBase编号: 788309
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(C(N2CCC(CCN3C(=O)CCC3)CC2)C(=O)O)cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)C)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-15-5-6-18(14-16(15)2)20(21(25)26)23-12-8-17(9-13-23)7-11-22-10-3-4-19(22)24/h5-6,14,17,20H,3-4,7-13H2,1-2H3,(H,25,26)
• InChIKey: ZZXMJNBALUXBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid
• IUPAC传统名: (3,4-dimethylphenyl)({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl})acetic acid
• 别名: (3,4-dimethylphenyl){4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.7402374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20904134
• LogD (pH = 7.4): 0.20808752
• Log P: 0.2090562
• 摩尔折射率: 102.6266 cm^3
• 极化性: 39.58084 Å^3
• 极化表面积: 60.85 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: 2.87
• LOG S: -6.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6