8-{[2-(difluoromethoxy)phenyl]methyl}-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 653186
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C2(CCN(Cc3c(OC(F)F)cccc3)CC2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C17H22F2N2O3/c1-23-21-15(22)6-7-17(21)8-10-20(11-9-17)12-13-4-2-3-5-14(13)24-16(18)19/h2-5,16H,6-12H2,1H3
• InChIKey: DAEPDIMMELTPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(difluoromethoxy)phenyl]methyl}-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(difluoromethoxy)phenyl]methyl}-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(difluoromethoxy)benzyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15638673
• LogD (pH = 7.4): 1.8293977
• Log P: 2.2393045
• 摩尔折射率: 84.9302 cm^3
• 极化性: 32.73577 Å^3
• 极化表面积: 42.01 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: 1.33
• LOG S: -2.82
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5