dimethyl({[(3S,4R)-1-[4-(methylsulfanyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 699329
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2ccc(SC)cc2)C1)C(C)C)N(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N3O3S2/c1-12(2)15-10-20(11-16(15)18-25(22,23)19(3)4)17(21)13-6-8-14(24-5)9-7-13/h6-9,12,15-16,18H,10-11H2,1-5H3/t15-,16+/m0/s1
• InChIKey: ISJHLUDUKVUIPT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-[4-(methylsulfanyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[4-(methylthio)benzoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5667635
• LogD (pH = 7.4): 1.5665509
• Log P: 1.5667679
• 摩尔折射率: 103.384 cm^3
• 极化性: 40.744236 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4