8-[(2,3-difluoro-4-methylphenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 700461
• 分子式: C15H17F2NO3
• 平均质量: 297.2971864
• 单一同位素质量: 297.11764985
• SMILES: C1(=O)OC2(CCN(Cc3c(c(c(cc3)C)F)F)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C15H17F2NO3/c1-10-2-3-11(13(17)12(10)16)8-18-6-4-15(5-7-18)9-20-14(19)21-15/h2-3H,4-9H2,1H3
• InChIKey: JZEVXMYJWXEREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluoro-4-methylphenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,3-difluoro-4-methylphenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-(2,3-difluoro-4-methylbenzyl)-1,3-dioxa-8-azaspiro[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): 0.18467091
• LogD (pH = 7.4): 1.9586343
• Log P: 2.8441877
• 摩尔折射率: 72.4947 cm^3
• 极化性: 27.807695 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.03
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2