4-{[1-(3-cyclopropylpropanoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 521897
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: N1(C(=O)CCC2CC2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCC1CC1
• InChI: InChI=1S/C18H23NO3/c20-17(8-5-13-1-2-13)19-10-9-15(12-19)11-14-3-6-16(7-4-14)18(21)22/h3-4,6-7,13,15H,1-2,5,8-12H2,(H,21,22)
• InChIKey: VRCYABZQWJVHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-cyclopropylpropanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(3-cyclopropylpropanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-(3-cyclopropylpropanoyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3924133
• LogD (pH = 7.4): -0.28203923
• Log P: 2.836756
• 摩尔折射率: 84.7994 cm^3
• 极化性: 32.66064 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.22
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6