N-(2,2-difluoroethyl)-4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase编号: 353025
• 分子式: C13H17F2N3O4S
• 平均质量: 349.3535864
• 单一同位素质量: 349.09078348
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CNC1)O)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)N[C@@H]1CNC[C@H]1O)F
• InChI: InChI=1S/C13H17F2N3O4S/c14-12(15)7-17-13(20)8-1-3-9(4-2-8)23(21,22)18-10-5-16-6-11(10)19/h1-4,10-12,16,18-19H,5-7H2,(H,17,20)/t10-,11-/m1/s1
• InChIKey: VHWBZWNFELSJTC-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}benzamide
• 别名: N-(2,2-difluoroethyl)-4-({[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.951116
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.8572242
• LogD (pH = 7.4): -2.4928954
• Log P: -1.1211815
• 摩尔折射率: 78.0362 cm^3
• 极化性: 30.618542 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 4
• Log P: -0.68
• LOG S: -2.48
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4