methyl 3-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate

• ChemBase编号: 688278
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O4/c1-24-18(23)7-6-16(21)19-14-10-17(22)20(11-14)15-8-12-4-2-3-5-13(12)9-15/h2-5,14-15H,6-11H2,1H3,(H,19,21)
• InChIKey: WWMDNYVTIARYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate
• 别名: methyl 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.419174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5205821
• LogD (pH = 7.4): 0.52058214
• Log P: 0.52058214
• 摩尔折射率: 87.4732 cm^3
• 极化性: 34.180565 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.18
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5