8-[2-(2,4-difluorophenoxy)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 616089
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(Oc1c(cc(cc1)F)F)C)CC2)C
• Canonical SMILES: Fc1ccc(c(c1)F)OC(C(=O)N1CCC2(CC1)CC(=O)N(C2)C)C
• InChI: InChI=1S/C18H22F2N2O3/c1-12(25-15-4-3-13(19)9-14(15)20)17(24)22-7-5-18(6-8-22)10-16(23)21(2)11-18/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: ICFLMDGBGHCYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,4-difluorophenoxy)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2,4-difluorophenoxy)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(2,4-difluorophenoxy)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.28729
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2281101
• LogD (pH = 7.4): 1.2281102
• Log P: 1.2281102
• 摩尔折射率: 87.7092 cm^3
• 极化性: 33.527725 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3