1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 358703
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: c1(c(=O)n(CC(=O)N2CCC3(OCCC3)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c18-17(19,20)13-4-1-8-22(15(13)24)12-14(23)21-9-2-5-16(7-10-21)6-3-11-25-16/h1,4,8H,2-3,5-7,9-12H2
• InChIKey: PTLWTJRJHAMOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(1-oxa-8-azaspiro[4.6]undec-8-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.293726
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9270233
• LogD (pH = 7.4): 0.92702335
• Log P: 0.92702335
• 摩尔折射率: 86.4825 cm^3
• 极化性: 31.882053 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: 1.61
• LOG S: -3.19
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3