1-tert-butyl-4-({methyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 520361
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(=O)CC(C1)CN(Cc1n(cnc1)C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1cncn1C)CC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C15H26N4O/c1-15(2,3)19-9-12(6-14(19)20)8-17(4)10-13-7-16-11-18(13)5/h7,11-12H,6,8-10H2,1-5H3
• InChIKey: ZORNBSFAJPKDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({methyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-({methyl[(3-methylimidazol-4-yl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-({methyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3530765
• LogD (pH = 7.4): -0.7930493
• Log P: 0.12630416
• 摩尔折射率: 81.3301 cm^3
• 极化性: 31.162724 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.18
• LOG S: -2.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5