6-(adamantane-1-carbonyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 465265
• 分子式: C27H33F3N2O2
• 平均质量: 474.5583296
• 单一同位素质量: 474.24941297
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(C(=O)C13CC4CC(C1)CC(C3)C4)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C12CC3CC(C2)CC(C1)C3)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H33F3N2O2/c28-27(29,30)21-4-2-1-3-20(21)16-31-23(33)22-15-25(22)5-7-32(8-6-25)24(34)26-12-17-9-18(13-26)11-19(10-17)14-26/h1-4,17-19,22H,5-16H2,(H,31,33)
• InChIKey: WUWJPPRLMOIVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(adamantane-1-carbonyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(adamantane-1-carbonyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-adamantylcarbonyl)-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.235654
• LogD (pH = 7.4): 4.235691
• Log P: 4.235692
• 摩尔折射率: 122.9125 cm^3
• 极化性: 46.944477 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.13
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4