3-oxo-N-[2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 448349
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c17-16(18,19)11-3-1-2-4-12(11)21-14(24)22-7-5-15(6-8-22)9-13(23)20-10-15/h1-4H,5-10H2,(H,20,23)(H,21,24)
• InChIKey: NCYNWXIWCNYQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-oxo-N-[2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 3-oxo-N-[2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.148499
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4189097
• LogD (pH = 7.4): 1.4189025
• Log P: 1.4189099
• 摩尔折射率: 83.0292 cm^3
• 极化性: 30.19164 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1