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

• ChemBase编号: 840252
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)COc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C19H24F2N2O3/c1-13(2)23-8-3-6-19(18(23)25)7-9-22(12-19)17(24)11-26-16-5-4-14(20)10-15(16)21/h4-5,10,13H,3,6-9,11-12H2,1-2H3
• InChIKey: ZJIIXMXVYCTSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-difluorophenoxy)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2,4-difluorophenoxy)acetyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,4-difluorophenoxy)acetyl]-7-isopropyl-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): 1.9446627
• LogD (pH = 7.4): 1.9446633
• Log P: 1.9446633
• 摩尔折射率: 92.4345 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4