6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 326797
• 分子式: C23H23F3N4OS
• 平均质量: 460.5151296
• 单一同位素质量: 460.15446704
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4OS/c24-23(25,26)17-3-1-2-15(10-17)13-27-21(31)18-12-22(18)6-8-30(9-7-22)14-16-4-5-19-20(11-16)29-32-28-19/h1-5,10-11,18H,6-9,12-14H2,(H,27,31)
• InChIKey: WEKOLDYXSFIGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.00793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9177251
• LogD (pH = 7.4): 3.665174
• Log P: 4.2737775
• 摩尔折射率: 117.9917 cm^3
• 极化性: 45.06227 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5