3-{[1-(ethylcarbamoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 466367
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)NCC)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCNC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-2-16-15(20)17-7-6-12(10-17)8-11-4-3-5-13(9-11)14(18)19/h3-5,9,12H,2,6-8,10H2,1H3,(H,16,20)(H,18,19)
• InChIKey: RTIAVACNKUYZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(ethylcarbamoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(ethylcarbamoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-({1-[(ethylamino)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0447273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20413496
• LogD (pH = 7.4): -1.46213
• Log P: 1.6707281
• 摩尔折射率: 76.5461 cm^3
• 极化性: 29.01603 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.33
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4