3-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 335799
• 分子式: C15H16F4N2O2
• 平均质量: 332.2933528
• 单一同位素质量: 332.11479064
• SMILES: C1(=O)N(Cc2cc(C(F)(F)F)ccc2F)CC2(O1)CCNCC2
• Canonical SMILES: FC(c1ccc(c(c1)CN1CC2(OC1=O)CCNCC2)F)(F)F
• InChI: InChI=1S/C15H16F4N2O2/c16-12-2-1-11(15(17,18)19)7-10(12)8-21-9-14(23-13(21)22)3-5-20-6-4-14/h1-2,7,20H,3-6,8-9H2
• InChIKey: APASWNZYRMIHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-fluoro-5-(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): -1.0197684
• LogD (pH = 7.4): -0.08218203
• Log P: 2.1773803
• 摩尔折射率: 74.7626 cm^3
• 极化性: 28.005297 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: 2.74
• LOG S: -2.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3