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

• ChemBase编号: 720658
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H22N4O2/c21-14-7-12(8-20(14)13-1-2-13)15(22)18-9-16(3-4-16)10-19-6-5-17-11-19/h5-6,11-13H,1-4,7-10H2,(H,18,22)
• InChIKey: QAOCTLSNQMWVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.489848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.152488
• LogD (pH = 7.4): -0.6882381
• Log P: -0.62014735
• 摩尔折射率: 80.9336 cm^3
• 极化性: 31.346836 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: -1.22
• LOG S: -1.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6