2-{[4-(difluoromethoxy)phenyl]methyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 659860
• 分子式: C21H28F2N2O3
• 平均质量: 394.4554264
• 单一同位素质量: 394.20679921
• SMILES: C1(=O)C2(CN(Cc3ccc(OC(F)F)cc3)CC2)CCCN1C1CCOCC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1)F
• InChI: InChI=1S/C21H28F2N2O3/c22-20(23)28-18-4-2-16(3-5-18)14-24-11-9-21(15-24)8-1-10-25(19(21)26)17-6-12-27-13-7-17/h2-5,17,20H,1,6-15H2
• InChIKey: FNUQXFOAXOIYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(difluoromethoxy)phenyl]methyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[4-(difluoromethoxy)phenyl]methyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(difluoromethoxy)benzyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7244236
• LogD (pH = 7.4): 0.71160805
• Log P: 2.5968246
• 摩尔折射率: 102.1612 cm^3
• 极化性: 39.331097 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: 2.13
• LOG S: -3.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5