1-{5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-amido}cyclopentane-1-carboxylic acid

• ChemBase编号: 755544
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CC(C(=O)NC2(C(=O)O)CCCC2)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CC(CC1=O)C(=O)NC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C20H26N2O4/c1-13(2)14-5-7-16(8-6-14)22-12-15(11-17(22)23)18(24)21-20(19(25)26)9-3-4-10-20/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: JOQRFHZTEGGVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-amido}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-[1-(4-isopropylphenyl)-5-oxopyrrolidine-3-amido]cyclopentane-1-carboxylic acid
• 别名: 1-({[1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.638265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5448165
• LogD (pH = 7.4): -0.9260505
• Log P: 2.4032521
• 摩尔折射率: 96.4654 cm^3
• 极化性: 37.517498 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5