3-(2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 680753
• 分子式: C20H25F2N3O3
• 平均质量: 393.4276064
• 单一同位素质量: 393.18639812
• SMILES: C1(=O)N(CC(=O)N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)CCO1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CN1CCOC1=O
• InChI: InChI=1S/C20H25F2N3O3/c21-16-3-2-15(10-17(16)22)11-23-6-1-4-20(13-23)5-7-25(14-20)18(26)12-24-8-9-28-19(24)27/h2-3,10H,1,4-9,11-14H2
• InChIKey: SWHBNVUPJHSJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.382406
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5329478
• LogD (pH = 7.4): 1.1367637
• Log P: 1.5408821
• 摩尔折射率: 99.4411 cm^3
• 极化性: 38.00523 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4