9-(2,4-difluorobenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 460629
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC(O)C)CC2)c(cc(cc1)F)F
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2ccc(cc2F)F)CCC1=O)O
• InChI: InChI=1S/C19H24F2N2O3/c1-13(24)11-23-12-19(5-4-17(23)25)6-8-22(9-7-19)18(26)15-3-2-14(20)10-16(15)21/h2-3,10,13,24H,4-9,11-12H2,1H3
• InChIKey: NGQHYNVWFSEKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-difluorobenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,4-difluorobenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,4-difluorobenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1676582
• LogD (pH = 7.4): 1.1676584
• Log P: 1.1676584
• 摩尔折射率: 93.2358 cm^3
• 极化性: 35.093334 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.24
• LOG S: -3.39
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3