3-[3-(cyclopentylcarbamoyl)-N-(1-phenylethyl)propanamido]propanoic acid

• ChemBase编号: 769446
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)(CCC(=O)O)C(c1ccccc1)C
• Canonical SMILES: CC(N(C(=O)CCC(=O)NC1CCCC1)CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-15(16-7-3-2-4-8-16)22(14-13-20(25)26)19(24)12-11-18(23)21-17-9-5-6-10-17/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H,21,23)(H,25,26)
• InChIKey: OKLWFZAWZWVBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclopentylcarbamoyl)-N-(1-phenylethyl)propanamido]propanoic acid
• IUPAC传统名: 3-[3-(cyclopentylcarbamoyl)-N-(1-phenylethyl)propanamido]propanoic acid
• 别名: 3-[[4-(cyclopentylamino)-4-oxobutanoyl](1-phenylethyl)amino]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.350258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69174695
• LogD (pH = 7.4): -1.0564352
• Log P: 1.8694061
• 摩尔折射率: 98.1001 cm^3
• 极化性: 38.324368 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 9