8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 555576
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CNC(=O)C3)c(cc1OC)F
• InChI: InChI=1S/C17H23FN2O3/c1-22-14-7-12(13(18)8-15(14)23-2)10-20-5-3-17(4-6-20)9-16(21)19-11-17/h7-8H,3-6,9-11H2,1-2H3,(H,19,21)
• InChIKey: FQTODNFLAWESDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-fluoro-4,5-dimethoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.381916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0914488
• LogD (pH = 7.4): 0.5692613
• Log P: 0.9583006
• 摩尔折射率: 85.4079 cm^3
• 极化性: 32.911118 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 0.7
• LOG S: -2.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4