7-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 469288
• 分子式: C16H19F2NO3
• 平均质量: 311.3237664
• 单一同位素质量: 311.13329991
• SMILES: c1(CN2C(=O)CCC3(C2)COCC3)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CN1CC2(CCOC2)CCC1=O)F
• InChI: InChI=1S/C16H19F2NO3/c1-21-13-3-2-12(17)11(15(13)18)8-19-9-16(5-4-14(19)20)6-7-22-10-16/h2-3H,4-10H2,1H3
• InChIKey: OVQQHMZBIDCWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-(2,6-difluoro-3-methoxybenzyl)-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5726372
• LogD (pH = 7.4): 1.5726373
• Log P: 1.5726373
• 摩尔折射率: 76.9282 cm^3
• 极化性: 29.321037 Å^3
• 极化表面积: 38.77 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: 1.55
• LOG S: -3.66
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3