6-[2-(methylsulfanyl)benzoyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 377359
• 分子式: C24H25F3N2O2S
• 平均质量: 462.5277096
• 单一同位素质量: 462.15888371
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(C(=O)c1c(SC)cccc1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC2(CC1)CC2C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O2S/c1-32-20-8-3-2-7-18(20)22(31)29-11-9-23(10-12-29)14-19(23)21(30)28-15-16-5-4-6-17(13-16)24(25,26)27/h2-8,13,19H,9-12,14-15H2,1H3,(H,28,30)
• InChIKey: XNCLXBHKJDEXBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750636
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.114961
• LogD (pH = 7.4): 4.114961
• Log P: 4.1149616
• 摩尔折射率: 120.5973 cm^3
• 极化性: 44.979828 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4