1-[1-(4-chlorophenyl)cyclobutaneamido]cyclopentane-1-carboxylic acid

• ChemBase编号: 738702
• 分子式: C17H20ClNO3
• 平均质量: 321.7986
• 单一同位素质量: 321.11317119
• SMILES: C(=O)(NC1(C(=O)O)CCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(C1(CCC1)c1ccc(cc1)Cl)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C17H20ClNO3/c18-13-6-4-12(5-7-13)16(8-3-9-16)14(20)19-17(15(21)22)10-1-2-11-17/h4-7H,1-3,8-11H2,(H,19,20)(H,21,22)
• InChIKey: IWNFDYFSOGSHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutaneamido]cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutaneamido]cyclopentane-1-carboxylic acid
• 别名: 1-({[1-(4-chlorophenyl)cyclobutyl]carbonyl}amino)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.860877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.129019
• LogD (pH = 7.4): 0.53908134
• Log P: 3.7724478
• 摩尔折射率: 83.3012 cm^3
• 极化性: 32.744667 Å^3
• 极化表面积: 66.4 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: 2.76
• LOG S: -3.9
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4