{[(3S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 431682
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc2c(OCO2)cc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)14-9-20(10-15(14)18-25(21,22)19(3)4)8-13-5-6-16-17(7-13)24-11-23-16/h5-7,12,14-15,18H,8-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: BVYGKESDEDZYFD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(1,3-benzodioxol-5-ylmethyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.9266899
• LogD (pH = 7.4): 0.7621465
• Log P: 1.2051886
• 摩尔折射率: 96.0629 cm^3
• 极化性: 38.86241 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.705493
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.76
• LOG S: -2.39
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5