1-methoxy-8-[3-(trifluoromethyl)benzoyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 321147
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: N1(C2(CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c1-25-22-14(23)5-6-16(22)7-9-21(10-8-16)15(24)12-3-2-4-13(11-12)17(18,19)20/h2-4,11H,5-10H2,1H3
• InChIKey: ZAJUBKDYJINECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[3-(trifluoromethyl)benzoyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[3-(trifluoromethyl)benzoyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-[3-(trifluoromethyl)benzoyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7046616
• LogD (pH = 7.4): 1.7046618
• Log P: 1.7046618
• 摩尔折射率: 84.7609 cm^3
• 极化性: 31.411629 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3