8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 515664
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(nc1)C(F)(F)F)CCCO2
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)13-3-2-12(10-20-13)11-21-8-7-15(5-1-9-23-15)6-4-14(21)22/h2-3,10H,1,4-9,11H2
• InChIKey: XYKOUPNBMGYBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8168652
• LogD (pH = 7.4): 1.8168836
• Log P: 1.8168838
• 摩尔折射率: 78.2217 cm^3
• 极化性: 29.455118 Å^3
• 极化表面积: 42.43 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: 1.47
• LOG S: -2.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3