{[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 740254
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N[C@H]1CN(c2nc(ncc2CC)C)C[C@@H]1CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)c1nc(C)ncc1CC
• InChI: InChI=1S/C16H29N5O2S/c1-6-8-14-10-21(11-15(14)19-24(22,23)20(4)5)16-13(7-2)9-17-12(3)18-16/h9,14-15,19H,6-8,10-11H2,1-5H3/t14-,15-/m0/s1
• InChIKey: SPAZRSCCZSSQAO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3R*,4S*)-1-(5-ethyl-2-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.736505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.596926
• LogD (pH = 7.4): 2.2313335
• Log P: 2.2508416
• 摩尔折射率: 97.4787 cm^3
• 极化性: 37.74876 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.07
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5