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

• ChemBase编号: 491415
• 分子式: C16H23F2N3O3S
• 平均质量: 375.4339264
• 单一同位素质量: 375.14281905
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c(cc(cc2)F)F)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H23F2N3O3S/c1-10(2)13-8-21(9-15(13)19-25(23,24)20(3)4)16(22)12-6-5-11(17)7-14(12)18/h5-7,10,13,15,19H,8-9H2,1-4H3/t13-,15+/m0/s1
• InChIKey: PKJKKYLNVJITPN-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2239504
• LogD (pH = 7.4): 1.2237376
• Log P: 1.2239547
• 摩尔折射率: 91.0579 cm^3
• 极化性: 35.342747 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3