2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 712160
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: N1(C(=O)CC2(C1)CCCCC2)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2CC3(CC2=O)CCCCC3)c(cc1OC)F
• InChI: InChI=1S/C18H24FNO3/c1-22-15-8-13(14(19)9-16(15)23-2)11-20-12-18(10-17(20)21)6-4-3-5-7-18/h8-9H,3-7,10-12H2,1-2H3
• InChIKey: KVLYPJROMXQMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-azaspiro[4.5]decan-3-one
• 别名: 2-(2-fluoro-4,5-dimethoxybenzyl)-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.808853
• LogD (pH = 7.4): 2.8088531
• Log P: 2.8088531
• 摩尔折射率: 85.7805 cm^3
• 极化性: 33.214447 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.31
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4