N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 465825
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C1(C(=O)NC2CC(=O)N(C3Cc4c(C3)cccc4)C2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N2O3/c1-29-21-8-6-18(7-9-21)24(10-11-24)23(28)25-19-14-22(27)26(15-19)20-12-16-4-2-3-5-17(16)13-20/h2-9,19-20H,10-15H2,1H3,(H,25,28)
• InChIKey: GXBTVVZQZNKAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.261344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8617685
• LogD (pH = 7.4): 2.8617685
• Log P: 2.8617685
• 摩尔折射率: 110.2692 cm^3
• 极化性: 42.92048 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5