7-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 830743
• 分子式: C15H16F4N2O2
• 平均质量: 332.2933528
• 单一同位素质量: 332.11479064
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(c(C(F)(F)F)cc1)F)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C15H16F4N2O2/c1-20-8-14(23-13(20)22)4-5-21(9-14)7-10-2-3-11(12(16)6-10)15(17,18)19/h2-3,6H,4-5,7-9H2,1H3
• InChIKey: PZGIVQCEZQUATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[3-fluoro-4-(trifluoromethyl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4336719
• LogD (pH = 7.4): 2.1007934
• Log P: 2.5004687
• 摩尔折射率: 75.1919 cm^3
• 极化性: 28.00509 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.14
• LOG S: -2.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3