2-butyl-8-[2-(2,4-difluorophenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 397059
• 分子式: C21H28F2N2O3
• 平均质量: 394.4554264
• 单一同位素质量: 394.20679921
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1c(cc(cc1)F)F)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)COc2ccc(cc2F)F)CCC1=O
• InChI: InChI=1S/C21H28F2N2O3/c1-2-3-10-24-14-21(9-7-19(24)26)8-4-11-25(15-21)20(27)13-28-18-6-5-16(22)12-17(18)23/h5-6,12H,2-4,7-11,13-15H2,1H3
• InChIKey: AACDLNUWSIYVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[2-(2,4-difluorophenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[2-(2,4-difluorophenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(2,4-difluorophenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.576294
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5837207
• LogD (pH = 7.4): 2.5837212
• Log P: 2.5837212
• 摩尔折射率: 101.5359 cm^3
• 极化性: 39.002506 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.77
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6