2-oxo-1-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 537223
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1C(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O4S/c21-16(18-9-13-25(23,24)19-10-4-5-11-19)15-8-12-20(17(15)22)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,18,21)
• InChIKey: HBVXMZOYZLSKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-1-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrolidine-3-carboxamide
• 别名: 2-oxo-1-phenyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.121682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2479981
• LogD (pH = 7.4): -0.24799891
• Log P: -0.2479981
• 摩尔折射率: 93.4989 cm^3
• 极化性: 36.906353 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5