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

• ChemBase编号: 707673
• 分子式: C15H16F4N2O2
• 平均质量: 332.2933528
• 单一同位素质量: 332.11479064
• SMILES: c1(C(F)(F)F)c(cc(CN2CC3(OC(=O)NC3)CCC2)cc1)F
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C15H16F4N2O2/c16-12-6-10(2-3-11(12)15(17,18)19)7-21-5-1-4-14(9-21)8-20-13(22)23-14/h2-3,6H,1,4-5,7-9H2,(H,20,22)
• InChIKey: UNFOWOHOHUERKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[3-fluoro-4-(trifluoromethyl)benzyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 摩尔折射率: 74.9398 cm^3
• 极化性: 28.00509 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
• Acid pKa: 12.142372
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5230143
• LogD (pH = 7.4): 2.2524018
• Log P: 2.7941551

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.83