2-(4-methoxy-3,5-dimethylphenyl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

• ChemBase编号: 586099
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC1)CC1CCN(C(c2cc(c(c(c2)C)OC)C)C(=O)O)CC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(N1CCC(CC1)CN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-14-11-17(12-15(2)20(14)27-3)19(21(25)26)22-9-6-16(7-10-22)13-23-8-4-5-18(23)24/h11-12,16,19H,4-10,13H2,1-3H3,(H,25,26)
• InChIKey: IFKVJBFWJZFBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid
• IUPAC传统名: (4-methoxy-3,5-dimethylphenyl)({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl})acetic acid
• 别名: (4-methoxy-3,5-dimethylphenyl){4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4084129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31474695
• LogD (pH = 7.4): -0.31879434
• Log P: -0.3147744
• 摩尔折射率: 104.4118 cm^3
• 极化性: 40.270164 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.21
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6