1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 843014
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CC(C1)NCc1[nH]c(nc1C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1nc(c([nH]1)CNC1CC(=O)N(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-3-19-22-13(2)18(23-19)11-21-16-10-20(25)24(12-16)17-8-14-6-4-5-7-15(14)9-17/h4-7,16-17,21H,3,8-12H2,1-2H3,(H,22,23)
• InChIKey: IATYWLICOGJPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.468084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1771848
• LogD (pH = 7.4): 1.0442423
• Log P: 1.6445341
• 摩尔折射率: 98.2456 cm^3
• 极化性: 38.11216 Å^3
• 极化表面积: 61.02 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: 2.44
• LOG S: -3.71
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4