2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-oxopyrrolidin-3-yl)acetamide

• ChemBase编号: 510736
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c2c(c(c1C)CC(=O)NC1C(=O)NCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NC1CCNC1=O
• InChI: InChI=1S/C22H25N3O3/c1-14-16(12-20(27)24-17-10-11-23-22(17)28)21-18(8-5-9-19(21)26)25(14)13-15-6-3-2-4-7-15/h2-4,6-7,17H,5,8-13H2,1H3,(H,23,28)(H,24,27)
• InChIKey: MOWMJNGFSXFGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-oxopyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2-oxopyrrolidin-3-yl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-oxopyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.56221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3224025
• LogD (pH = 7.4): 1.3223999
• Log P: 1.3224025
• 摩尔折射率: 107.2477 cm^3
• 极化性: 40.588364 Å^3
• 极化表面积: 80.2 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: 2
• Log P: 0.47
• LOG S: -2.37
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5