1-(3-hydroxyphenyl)-5-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 469022
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1CN(C(=O)C1)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O5S/c21-15-5-3-4-14(11-15)20-12-13(10-16(20)22)17(23)18-6-9-26(24,25)19-7-1-2-8-19/h3-5,11,13,21H,1-2,6-10,12H2,(H,18,23)
• InChIKey: CBZFMVPXYMAXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-5-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-hydroxyphenyl)-5-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(3-hydroxyphenyl)-5-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.211153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90767425
• LogD (pH = 7.4): -0.91420686
• Log P: -0.9075903
• 摩尔折射率: 95.274 cm^3
• 极化性: 37.555195 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.92
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5