3-methyl-7-{2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 706830
• 分子式: C16H18F3N3O4
• 平均质量: 373.3270296
• 单一同位素质量: 373.12494073
• SMILES: c1(c(=O)n(CC(=O)N2CC3(OC(=O)N(C3)C)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O4/c1-20-9-15(26-14(20)25)5-3-7-22(10-15)12(23)8-21-6-2-4-11(13(21)24)16(17,18)19/h2,4,6H,3,5,7-10H2,1H3
• InChIKey: SFXVOFJFOZZCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.265383
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20154667
• LogD (pH = 7.4): 0.20154668
• Log P: 0.20154668
• 摩尔折射率: 84.9775 cm^3
• 极化性: 31.43147 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.6
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3