1-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 562082
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C1(C(=O)NCC2(CC2)Cn2cncc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C15H22N4O2/c1-2-19-8-12(7-13(19)20)14(21)17-9-15(3-4-15)10-18-6-5-16-11-18/h5-6,11-12H,2-4,7-10H2,1H3,(H,17,21)
• InChIKey: QAYXYCSACOGPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.540554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2612445
• LogD (pH = 7.4): -0.7969947
• Log P: -0.72890395
• 摩尔折射率: 78.471 cm^3
• 极化性: 30.231 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -1.05
• LOG S: -1.73
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6