3-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 389286
• 分子式: C15H17F3N2O2
• 平均质量: 314.3028896
• 单一同位素质量: 314.12421245
• SMILES: C1(=O)N(CC2(O1)CCNCC2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)CN1CC2(OC1=O)CCNCC2)(F)F
• InChI: InChI=1S/C15H17F3N2O2/c16-15(17,18)12-3-1-11(2-4-12)9-20-10-14(22-13(20)21)5-7-19-8-6-14/h1-4,19H,5-10H2
• InChIKey: PZHXPKFLYJJDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[4-(trifluoromethyl)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1624702
• LogD (pH = 7.4): -0.22488396
• Log P: 2.0346785
• 摩尔折射率: 74.5462 cm^3
• 极化性: 28.171722 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.57
• LOG S: -2.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3