1-cyclopropyl-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 658824
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3n(ccn3)C)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H25N5O2/c1-19-5-4-18-15(19)12-20-6-8-21(9-7-20)17(24)13-10-16(23)22(11-13)14-2-3-14/h4-5,13-14H,2-3,6-12H2,1H3
• InChIKey: OKVYHXXCTFSDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7242593
• LogD (pH = 7.4): -1.1422685
• Log P: -1.1213421
• 摩尔折射率: 89.9085 cm^3
• 极化性: 34.630733 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.36
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4