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

• ChemBase编号: 835158
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)N(C)C)C2)C(C)C)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H27N3O4S/c1-10(2)14-8-19(9-15(14)17-24(21,22)18(5)6)16(20)13-7-11(3)23-12(13)4/h7,10,14-15,17H,8-9H2,1-6H3/t14-,15+/m0/s1
• InChIKey: BUTVBCSVXPSNAN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47791463
• LogD (pH = 7.4): 0.47770184
• Log P: 0.47791892
• 摩尔折射率: 93.4379 cm^3
• 极化性: 36.313797 Å^3
• 极化表面积: 82.86 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: 1.24
• LOG S: -2.87
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3