4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-(2,2-difluoroethyl)benzene-1-sulfonamide

• ChemBase编号: 771078
• 分子式: C14H17F2N3O3S
• 平均质量: 345.3648864
• 单一同位素质量: 345.09586886
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)N2[C@H]3C[C@H](NC3)C2)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]1CN2)F
• InChI: InChI=1S/C14H17F2N3O3S/c15-13(16)7-18-23(21,22)12-3-1-9(2-4-12)14(20)19-8-10-5-11(19)6-17-10/h1-4,10-11,13,17-18H,5-8H2/t10-,11-/m0/s1
• InChIKey: FVHXQEWUABANIB-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-(2,2-difluoroethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide
• 别名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.804234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.130497
• LogD (pH = 7.4): -2.0306408
• Log P: -0.8579285
• 摩尔折射率: 79.537 cm^3
• 极化性: 31.031584 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.56
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3