1-methyl-9-[2-(trifluoromethyl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 606984
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-22-11-8-21-15(25)16(22)6-9-23(10-7-16)14(24)12-4-2-3-5-13(12)17(18,19)20/h2-5H,6-11H2,1H3,(H,21,25)
• InChIKey: QOLUAMNDYNRHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[2-(trifluoromethyl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[2-(trifluoromethyl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[2-(trifluoromethyl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 12.367741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09377087
• LogD (pH = 7.4): 1.0482315
• Log P: 1.1272318
• 摩尔折射率: 87.2289 cm^3
• 极化性: 32.17177 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: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1