methyl 4-[({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]benzoate

• ChemBase编号: 575392
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)CC(C1)NCc1ccc(C(=O)OC)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-26-20(25)15-8-6-14(7-9-15)11-22-17-10-19(24)23(13-17)12-16-4-2-3-5-18(16)21/h2-9,17,22H,10-13H2,1H3
• InChIKey: BOMXPMQRNUNWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)methyl]benzoate
• 别名: methyl 4-({[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40802073
• LogD (pH = 7.4): 2.117749
• Log P: 3.107237
• 摩尔折射率: 100.8495 cm^3
• 极化性: 39.26418 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.06
• LOG S: -3.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6