1-tert-butyl-N-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 788836
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(Cl)ccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O2/c1-17(2,3)20-11-13(10-15(20)21)16(22)19-8-7-12-5-4-6-14(18)9-12/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,19,22)
• InChIKey: MCQFJWCHCNCEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.070041
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1105907
• LogD (pH = 7.4): 2.110591
• Log P: 2.110591
• 摩尔折射率: 87.9374 cm^3
• 极化性: 34.14605 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: 2.17
• LOG S: -3.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5