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

• ChemBase编号: 840150
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: C1(=O)N(CC(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)CCO1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C22H31N3O5/c1-28-18-6-3-5-17(20(18)29-2)13-23-9-4-7-22(15-23)8-10-25(16-22)19(26)14-24-11-12-30-21(24)27/h3,5-6H,4,7-16H2,1-2H3
• InChIKey: RYOBVQAPIGONQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[7-(2,3-dimethoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6003661
• LogD (pH = 7.4): 0.17046678
• Log P: 0.9401357
• 摩尔折射率: 111.9347 cm^3
• 极化性: 43.632156 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.13
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4