3-{[2-(difluoromethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 832359
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: C1(=O)N(Cc2c(OC(F)F)cccc2)CC2(O1)CCNCC2
• Canonical SMILES: FC(Oc1ccccc1CN1CC2(OC1=O)CCNCC2)F
• InChI: InChI=1S/C15H18F2N2O3/c16-13(17)21-12-4-2-1-3-11(12)9-19-10-15(22-14(19)20)5-7-18-8-6-15/h1-4,13,18H,5-10H2
• InChIKey: DSEHCDDSNRLTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(difluoromethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{[2-(difluoromethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(difluoromethoxy)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2712318
• LogD (pH = 7.4): -0.33364546
• Log P: 1.925917
• 摩尔折射率: 75.0446 cm^3
• 极化性: 29.092907 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4