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

• ChemBase编号: 398189
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(CC1)Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H26N4O2/c1-16(2,3)21-9-13(8-14(21)22)15(23)19-10-17(4-5-17)11-20-7-6-18-12-20/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,19,23)
• InChIKey: RREZHXGZCDBCAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.644465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56409293
• LogD (pH = 7.4): -0.09984299
• Log P: -0.031752266
• 摩尔折射率: 87.528 cm^3
• 极化性: 33.901535 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: -0.36
• LOG S: -2.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6