7-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 842914
• 分子式: C16H18F4N2O2
• 平均质量: 346.3199328
• 单一同位素质量: 346.13044071
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(C(F)(F)F)c(cc1)F)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H18F4N2O2/c1-21-9-15(24-14(21)23)5-2-6-22(10-15)8-11-3-4-13(17)12(7-11)16(18,19)20/h3-4,7H,2,5-6,8-10H2,1H3
• InChIKey: ZWJGDKCZGKWXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-fluoro-3-(trifluoromethyl)benzyl]-3-methyl-1-oxa-3,7-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): 0.9743803
• LogD (pH = 7.4): 2.632675
• Log P: 3.0178313
• 摩尔折射率: 79.8365 cm^3
• 极化性: 29.806835 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: 2.53
• LOG S: -2.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3