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

• ChemBase编号: 770343
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc3c(nc2)cccc3)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H25N5O2S/c1-12(2)13-10-22(11-16(13)20-25(23,24)21(3)4)17-9-18-14-7-5-6-8-15(14)19-17/h5-9,12-13,16,20H,10-11H2,1-4H3/t13-,16+/m0/s1
• InChIKey: RSQIHQVGRRNAFD-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.620374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6680305
• LogD (pH = 7.4): 1.6686499
• Log P: 1.6688923
• 摩尔折射率: 97.8878 cm^3
• 极化性: 39.868 Å^3
• 极化表面积: 78.43 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: 0.72
• LOG S: -2.46
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3