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

• ChemBase编号: 848886
• 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)c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C(c1cccc(c1C)C)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-15-5-3-6-18(16(15)2)20(21(25)26)23-13-9-17(10-14-23)8-12-22-11-4-7-19(22)24/h3,5-6,17,20H,4,7-14H2,1-2H3,(H,25,26)
• InChIKey: ZMHSXLJCJUIFIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7428164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20875818
• LogD (pH = 7.4): 0.20827071
• Log P: 0.20878614
• 摩尔折射率: 102.6266 cm^3
• 极化性: 39.581177 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