N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 547270
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(C(=O)N(Cc2n(ccn2)C)C2CC2)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C21H26N4O2/c1-15-3-5-16(6-4-15)12-24-13-17(11-20(24)26)21(27)25(18-7-8-18)14-19-22-9-10-23(19)2/h3-6,9-10,17-18H,7-8,11-14H2,1-2H3
• InChIKey: RLPYJUOZHIYSNG-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-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-cyclopropyl-1-(4-methylbenzyl)-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): 0.72085726
• LogD (pH = 7.4): 1.2517726
• Log P: 1.2694329
• 摩尔折射率: 103.5122 cm^3
• 极化性: 39.63617 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: 2.13
• LOG S: -3.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6