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

• ChemBase编号: 542176
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC1)CC1CCN(C(c2cc(cc(c2)C)C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1cc(C)cc(c1)C)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-14-10-15(2)12-17(11-14)19(20(24)25)21-8-5-16(6-9-21)13-22-7-3-4-18(22)23/h10-12,16,19H,3-9,13H2,1-2H3,(H,24,25)
• InChIKey: DCNJNASXZJYZPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5573183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15746313
• LogD (pH = 7.4): -0.15923819
• Log P: -0.15748517
• 摩尔折射率: 97.9486 cm^3
• 极化性: 37.740856 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5