ethyl 2-{1-[3-(cyclopentylcarbamoyl)propanamido]cyclohexyl}acetate

• ChemBase编号: 396237
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: C(C1(NC(=O)CCC(=O)NC2CCCC2)CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H32N2O4/c1-2-25-18(24)14-19(12-6-3-7-13-19)21-17(23)11-10-16(22)20-15-8-4-5-9-15/h15H,2-14H2,1H3,(H,20,22)(H,21,23)
• InChIKey: MPKPIJKRHXBOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(cyclopentylcarbamoyl)propanamido]cyclohexyl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(cyclopentylcarbamoyl)propanamido]cyclohexyl}acetate
• 别名: ethyl (1-{[4-(cyclopentylamino)-4-oxobutanoyl]amino}cyclohexyl)acetate

理论计算性质

JChem

• Acid pKa: 15.309157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.730423
• LogD (pH = 7.4): 1.7304231
• Log P: 1.7304231
• 摩尔折射率: 94.5935 cm^3
• 极化性: 37.47807 Å^3
• 极化表面积: 84.5 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: 3.15
• LOG S: -4.46
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9