8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 383301
• 分子式: C18H24FNO4
• 平均质量: 337.3858632
• 单一同位素质量: 337.16893647
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2CCC3(CCC2=O)CCCO3)c(cc1OC)F
• InChI: InChI=1S/C18H24FNO4/c1-22-15-10-13(14(19)11-16(15)23-2)12-20-8-7-18(5-3-9-24-18)6-4-17(20)21/h10-11H,3-9,12H2,1-2H3
• InChIKey: FUWBSXIFTOJMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(2-fluoro-4,5-dimethoxybenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5982167
• LogD (pH = 7.4): 1.5982168
• Log P: 1.5982168
• 摩尔折射率: 87.9197 cm^3
• 极化性: 33.94196 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.29
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4