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

• ChemBase编号: 839724
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1cccc(c1)C(F)(F)F)CCCO2
• InChI: InChI=1S/C17H20F3NO2/c18-17(19,20)14-4-1-3-13(11-14)12-21-9-8-16(6-2-10-23-16)7-5-15(21)22/h1,3-4,11H,2,5-10,12H2
• InChIKey: QYHWBJOXNXZVNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6487057
• LogD (pH = 7.4): 2.648706
• Log P: 2.648706
• 摩尔折射率: 80.7506 cm^3
• 极化性: 30.27514 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.77
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3