2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 460552
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-23-12-17(7-6-15(23)25)8-10-24(11-9-17)16(26)22-14-4-2-13(3-5-14)18(19,20)21/h2-5H,6-12H2,1H3,(H,22,26)
• InChIKey: OBRUIWROZFDTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3794155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0871544
• LogD (pH = 7.4): 2.0871542
• Log P: 2.0871546
• 摩尔折射率: 92.5269 cm^3
• 极化性: 33.815605 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2