8-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 686959
• 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)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(cc1)C(F)(F)F)CCCO2
• InChI: InChI=1S/C17H20F3NO2/c18-17(19,20)14-4-2-13(3-5-14)12-21-10-9-16(7-1-11-23-16)8-6-15(21)22/h2-5H,1,6-12H2
• InChIKey: AFZCZSKMJRGUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[4-(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