N-(2-fluoroethyl)-3-({1-oxaspiro[4.4]nonan-3-yl}sulfamoyl)benzamide

• ChemBase编号: 481266
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S(=O)(=O)(NC1CC2(OC1)CCCC2)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H23FN2O4S/c18-8-9-19-16(21)13-4-3-5-15(10-13)25(22,23)20-14-11-17(24-12-14)6-1-2-7-17/h3-5,10,14,20H,1-2,6-9,11-12H2,(H,19,21)
• InChIKey: LAPHLXDXKOHORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-({1-oxaspiro[4.4]nonan-3-yl}sulfamoyl)benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-({1-oxaspiro[4.4]nonan-3-yl}sulfamoyl)benzamide
• 别名: N-(2-fluoroethyl)-3-[(1-oxaspiro[4.4]non-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.257939
• LogD (pH = 7.4): 1.256643
• Log P: 1.2579557
• 摩尔折射率: 91.6008 cm^3
• 极化性: 35.895626 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5