1-{[2-(difluoromethoxy)phenyl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 629777
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: N1(C2(CCN(c3ncccn3)CC2)CCC1)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC21CCN(CC2)c1ncccn1)F
• InChI: InChI=1S/C20H24F2N4O/c21-18(22)27-17-6-2-1-5-16(17)15-26-12-3-7-20(26)8-13-25(14-9-20)19-23-10-4-11-24-19/h1-2,4-6,10-11,18H,3,7-9,12-15H2
• InChIKey: IBEKZSMKGLMINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[2-(difluoromethoxy)benzyl]-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8693488
• LogD (pH = 7.4): 2.6326022
• Log P: 3.6864977
• 摩尔折射率: 101.0633 cm^3
• 极化性: 37.85558 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.04
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5