2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 449446
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)C(=O)N(CC2NC(=O)CC2)C(C)C)c2c(CC1)cccc2
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)C(=O)N1CCc2c1cccc2)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)21(11-14-7-8-16(22)19-14)18(24)17(23)20-10-9-13-5-3-4-6-15(13)20/h3-6,12,14H,7-11H2,1-2H3,(H,19,22)
• InChIKey: RDCMSNUNYSERRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-N-isopropyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-N-isopropyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.208815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7969302
• LogD (pH = 7.4): 0.7969302
• Log P: 0.79693025
• 摩尔折射率: 89.8835 cm^3
• 极化性: 34.599934 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.48
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4