2-[2-(2,4-difluorophenoxy)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 338189
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)COc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N2O3/c1-2-8-22-9-3-6-19(18(22)25)7-10-23(13-19)17(24)12-26-16-5-4-14(20)11-15(16)21/h4-5,11H,2-3,6-10,12-13H2,1H3
• InChIKey: RATNFUABRURKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-difluorophenoxy)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2,4-difluorophenoxy)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,4-difluorophenoxy)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.571875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.05061
• LogD (pH = 7.4): 2.0506105
• Log P: 2.0506105
• 摩尔折射率: 92.5397 cm^3
• 极化性: 35.35093 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: 2.37
• LOG S: -3.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5