methyl 3-{[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate

• ChemBase编号: 550070
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H22N2O4/c1-26-20(25)10-9-18(23)21-16-11-19(24)22(13-16)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16H,9-13H2,1H3,(H,21,23)
• InChIKey: WDDRZLDYTUJPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate
• 别名: methyl 4-{[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.558855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1217421
• LogD (pH = 7.4): 1.1217421
• Log P: 1.1217421
• 摩尔折射率: 96.1886 cm^3
• 极化性: 38.69216 Å^3
• 极化表面积: 75.71 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: 3.01
• LOG S: -3.28
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6