3-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 548461
• 分子式: C21H28FN3O4
• 平均质量: 405.4631232
• 单一同位素质量: 405.20638461
• SMILES: C1(=O)N(CC(=O)N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)CCO1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CN1CCOC1=O)F
• InChI: InChI=1S/C21H28FN3O4/c1-28-17-3-4-18(22)16(11-17)12-23-7-2-5-21(14-23)6-8-25(15-21)19(26)13-24-9-10-29-20(24)27/h3-4,11H,2,5-10,12-15H2,1H3
• InChIKey: UIOMGZNDDXOHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[7-(2-fluoro-5-methoxybenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95488715
• LogD (pH = 7.4): 0.7545533
• Log P: 1.2405089
• 摩尔折射率: 105.6879 cm^3
• 极化性: 40.808308 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.27
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4