1-tert-butyl-N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 570238
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(CC1)c1ccc(cc1)Cl)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-18(2,3)22-11-13(10-16(22)23)17(24)21-12-19(8-9-19)14-4-6-15(20)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,21,24)
• InChIKey: ZTYYKZUJQNCHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.062643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3898385
• LogD (pH = 7.4): 2.3898387
• Log P: 2.3898387
• 摩尔折射率: 95.0049 cm^3
• 极化性: 37.09727 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5