8-[2-(difluoromethoxy)benzoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 630564
• 分子式: C21H26F2N2O3
• 平均质量: 392.4395464
• 单一同位素质量: 392.19114914
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C)F
• InChI: InChI=1S/C21H26F2N2O3/c1-15(2)7-10-25-14-21(13-18(25)26)8-11-24(12-9-21)19(27)16-5-3-4-6-17(16)28-20(22)23/h3-7,20H,8-14H2,1-2H3
• InChIKey: VGJGVHUMNOBLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(difluoromethoxy)benzoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(difluoromethoxy)benzoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(difluoromethoxy)benzoyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8415456
• LogD (pH = 7.4): 2.841546
• Log P: 2.841546
• 摩尔折射率: 103.0812 cm^3
• 极化性: 38.61209 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5