3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 732998
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S(=O)(=O)(N[C@H]1[C@H]2C[C@@H](C1)CC2)c1cc(C(=O)N(CCSC)C)ccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2)C
• InChI: InChI=1S/C18H26N2O3S2/c1-20(8-9-24-2)18(21)15-4-3-5-16(12-15)25(22,23)19-17-11-13-6-7-14(17)10-13/h3-5,12-14,17,19H,6-11H2,1-2H3/t13-,14+,17+/m0/s1
• InChIKey: BZWYZVIJVNJEIL-JJRVBVJISA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 3-{[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]sulfonyl}-N-methyl-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.870735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4362657
• LogD (pH = 7.4): 2.434983
• Log P: 2.4362822
• 摩尔折射率: 102.7415 cm^3
• 极化性: 40.30896 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.01
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6