dimethyl({[(3S,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 455376
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: n1c(N2C[C@H]([C@H](NS(=O)(=O)N(C)C)C2)C(C)C)noc1c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H25N5O3S/c1-12(2)14-10-22(11-15(14)20-26(23,24)21(3)4)17-18-16(25-19-17)13-8-6-5-7-9-13/h5-9,12,14-15,20H,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: OTJQJNRFNFRIHL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.571086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1301782
• LogD (pH = 7.4): 2.1299248
• Log P: 2.1301842
• 摩尔折射率: 111.8456 cm^3
• 极化性: 39.557323 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4