N-[(3S,4R)-1-(dimethylsulfamoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 717432
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-11(19)16-15-10-18(23(20,21)17(2)3)9-14(15)12-5-7-13(22-4)8-6-12/h5-8,14-15H,9-10H2,1-4H3,(H,16,19)/t14-,15+/m0/s1
• InChIKey: AMZHUSIGSSVXBC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(dimethylsulfamoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(dimethylsulfamoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(dimethylamino)sulfonyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.204101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6710801
• LogD (pH = 7.4): -0.67107874
• Log P: -0.67107874
• 摩尔折射率: 87.3632 cm^3
• 极化性: 34.939487 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.62
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3