9-[(2,3-difluoro-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 328045
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)C)F)F)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(c(c2F)F)C)CCC1=O
• InChI: InChI=1S/C19H26F2N2O2/c1-14-2-3-15(18(21)17(14)20)12-22-8-6-19(7-9-22)5-4-16(25)23(13-19)10-11-24/h2-3,24H,4-13H2,1H3
• InChIKey: HRADWSOCROUDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,3-difluoro-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,3-difluoro-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-difluoro-4-methylbenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2344131
• LogD (pH = 7.4): 1.4588524
• Log P: 1.9079092
• 摩尔折射率: 93.5291 cm^3
• 极化性: 35.459118 Å^3
• 极化表面积: 43.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 43.78 Å^2