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

• ChemBase编号: 397305
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC(=O)OCC)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)CNC(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O4/c1-2-24-15(22)8-18-16(23)19-12-7-14(21)20(10-12)9-11-5-3-4-6-13(11)17/h3-6,12H,2,7-10H2,1H3,(H2,18,19,23)
• InChIKey: UTFHFLOKDLLHJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.823814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63636905
• LogD (pH = 7.4): 0.63636893
• Log P: 0.63636905
• 摩尔折射率: 88.0565 cm^3
• 极化性: 34.31122 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5