N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 642402
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)N(Cc2n(ccn2)C)C2CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)9-20-10-13(8-16(20)22)17(23)21(14-4-5-14)11-15-18-6-7-19(15)3/h6-7,12-14H,4-5,8-11H2,1-3H3
• InChIKey: OZOGZIOKXBYEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-cyclopropyl-1-isobutyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27273414
• LogD (pH = 7.4): 0.25818136
• Log P: 0.2758416
• 摩尔折射率: 87.6026 cm^3
• 极化性: 33.821156 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6