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

• ChemBase编号: 508966
• 分子式: C17H20F4N2O2
• 平均质量: 360.3465128
• 单一同位素质量: 360.14609077
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(C(F)(F)F)ccc(c1)F)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O2/c1-2-23-11-16(25-15(23)24)5-7-22(8-6-16)10-12-9-13(18)3-4-14(12)17(19,20)21/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: PSNQZJKSFUSSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[5-fluoro-2-(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: 0
• LogD (pH = 5.5): 1.2662082
• LogD (pH = 7.4): 2.724474
• Log P: 2.9172363
• 摩尔折射率: 84.8059 cm^3
• 极化性: 31.612818 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4