2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-2-(2,4,6-trimethylphenyl)acetic acid

• ChemBase编号: 726414
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(C(N2CCC(CCN3C(=O)CCC3)CC2)C(=O)O)c(cc(cc1C)C)C
• Canonical SMILES: OC(=O)C(c1c(C)cc(cc1C)C)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-15-13-16(2)20(17(3)14-15)21(22(26)27)24-11-7-18(8-12-24)6-10-23-9-4-5-19(23)25/h13-14,18,21H,4-12H2,1-3H3,(H,26,27)
• InChIKey: LYKZUUBMXMKUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-2-(2,4,6-trimethylphenyl)acetic acid
• IUPAC传统名: {4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}(2,4,6-trimethylphenyl)acetic acid
• 别名: mesityl{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.8071902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72211874
• LogD (pH = 7.4): 0.7217853
• Log P: 0.72215754
• 摩尔折射率: 107.6678 cm^3
• 极化性: 41.345154 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: 3.33
• LOG S: -6.83
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6