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

• ChemBase编号: 495800
• 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(Cc1cc(c(cc1)F)F)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)Cc2ccc(c(c2)F)F)CCC1=O)O
• InChI: InChI=1S/C19H26F2N2O2/c1-14(24)11-23-13-19(5-4-18(23)25)6-8-22(9-7-19)12-15-2-3-16(20)17(21)10-15/h2-3,10,14,24H,4-9,11-13H2,1H3
• InChIKey: HNNGFUQLTQFLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,4-difluorophenyl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,4-difluorophenyl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,4-difluorobenzyl)-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): -0.46368042
• LogD (pH = 7.4): 1.2665823
• Log P: 1.8110628
• 摩尔折射率: 92.9067 cm^3
• 极化性: 35.531303 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.68
• LOG S: -3.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4