2-[(3,4-difluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 690219
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(O)ccc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F2N2O2/c23-19-5-4-17(11-20(19)24)14-26-15-22(12-21(26)28)6-8-25(9-7-22)13-16-2-1-3-18(27)10-16/h1-5,10-11,27H,6-9,12-15H2
• InChIKey: NVHRGYXCUXTORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(3-hydroxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.469329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27965727
• LogD (pH = 7.4): 2.0404115
• Log P: 2.8208039
• 摩尔折射率: 104.1881 cm^3
• 极化性: 39.550144 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: 2.65
• LOG S: -3.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4