ethyl 3-[({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)amino]propanoate

• ChemBase编号: 645328
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: N1(C(=O)CC(C1)NC(=O)NCCC(=O)OCC)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O4/c1-2-25-16(23)7-8-19-17(24)20-13-9-15(22)21(11-13)10-12-5-3-4-6-14(12)18/h3-6,13H,2,7-11H2,1H3,(H2,19,20,24)
• InChIKey: SKEMPWMONKBHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)amino]propanoate
• IUPAC传统名: ethyl 3-[({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)amino]propanoate
• 别名: ethyl N-({[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]amino}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.093183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87338173
• LogD (pH = 7.4): 0.87338173
• Log P: 0.8733818
• 摩尔折射率: 92.7559 cm^3
• 极化性: 36.13831 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.61
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6