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

• ChemBase编号: 734072
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(CC1)Cn1cncc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H26N4O2/c23-16-9-14(10-22(16)15-3-1-2-4-15)17(24)20-11-18(5-6-18)12-21-8-7-19-13-21/h7-8,13-15H,1-6,9-12H2,(H,20,24)
• InChIKey: XFUBHLPVTZSJRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26335075
• LogD (pH = 7.4): 0.20089923
• Log P: 0.26898995
• 摩尔折射率: 90.1356 cm^3
• 极化性: 35.0169 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: -0.09
• LOG S: -2.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6