{[(3S,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 699784
• 分子式: C15H27N5O4S
• 平均质量: 373.47098
• 单一同位素质量: 373.17837537
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(cc(n2)OC)OC)C1)C(C)C)N(C)C
• Canonical SMILES: COc1cc(OC)nc(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H27N5O4S/c1-10(2)11-8-20(9-12(11)18-25(21,22)19(3)4)15-16-13(23-5)7-14(17-15)24-6/h7,10-12,18H,8-9H2,1-6H3/t11-,12+/m0/s1
• InChIKey: FWDVBPMPMBGGLS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(4,6-dimethoxy-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.589992
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3519522
• LogD (pH = 7.4): 1.3768713
• Log P: 1.3774503
• 摩尔折射率: 96.3456 cm^3
• 极化性: 37.49244 Å^3
• 极化表面积: 96.89 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.21
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5