1-(2-cyclopentyl-2-phenylacetamido)cyclopentane-1-carboxylic acid

• ChemBase编号: 494829
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: C(=O)(NC1(C(=O)O)CCCC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C19H25NO3/c21-17(20-19(18(22)23)12-6-7-13-19)16(15-10-4-5-11-15)14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,20,21)(H,22,23)
• InChIKey: ZLFVNUCPZWXQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentyl-2-phenylacetamido)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(2-cyclopentyl-2-phenylacetamido)cyclopentane-1-carboxylic acid
• 别名: 1-{[cyclopentyl(phenyl)acetyl]amino}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.142824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4155965
• LogD (pH = 7.4): 0.7170063
• Log P: 3.7885454
• 摩尔折射率: 87.746 cm^3
• 极化性: 34.52858 Å^3
• 极化表面积: 66.4 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.11
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5