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

• ChemBase编号: 565327
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(C(=O)CC(C(=O)NC2(CC2)Cc2ccc(Cl)cc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NC1(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-18(2,3)22-12-14(10-16(22)23)17(24)21-19(8-9-19)11-13-4-6-15(20)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,21,24)
• InChIKey: AASMLEXAMQAXKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.858826
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.499924
• LogD (pH = 7.4): 2.4999242
• Log P: 2.4999242
• 摩尔折射率: 95.0382 cm^3
• 极化性: 37.098118 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