N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 692236
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CN(C(=O)C2)CC=C)cc1)N(C)C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23N3O4S/c1-4-9-20-12-14(10-16(20)21)17(22)18-11-13-5-7-15(8-6-13)25(23,24)19(2)3/h4-8,14H,1,9-12H2,2-3H3,(H,18,22)
• InChIKey: IQVRMGQQGJWJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-{4-[(dimethylamino)sulfonyl]benzyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.922821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.051442016
• LogD (pH = 7.4): -0.05144198
• Log P: -0.051441967
• 摩尔折射率: 95.686 cm^3
• 极化性: 37.34561 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.04
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6