3-methyl-8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 759762
• 分子式: C16H18F4N2O3
• 平均质量: 362.3193328
• 单一同位素质量: 362.12535533
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H18F4N2O3/c1-21-8-16(25-15(21)23)3-5-22(6-4-16)7-9-10(17)12(19)14(24-2)13(20)11(9)18/h3-8H2,1-2H3
• InChIKey: PIOUAHOGGVEAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4937173
• LogD (pH = 7.4): 1.9428529
• Log P: 1.9530145
• 摩尔折射率: 81.196 cm^3
• 极化性: 30.48348 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3