methyl 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}butanoate

• ChemBase编号: 694830
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCC(=O)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O4/c1-25-19(24)8-4-7-17(22)20-15-11-18(23)21(12-15)16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,15-16H,4,7-12H2,1H3,(H,20,22)
• InChIKey: ISPTYCIZHMJNMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9651507
• LogD (pH = 7.4): 0.9651508
• Log P: 0.9651508
• 摩尔折射率: 92.0742 cm^3
• 极化性: 36.01548 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: 2.33
• LOG S: -3.58
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6