8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 676294
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(nc(c(o1)C)CN1CCC2(CC(=O)NC2)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCC2(CC1)CNC(=O)C2)C)OC
• InChI: InChI=1S/C21H27N3O4/c1-14-17(12-24-8-6-21(7-9-24)11-19(25)22-13-21)23-20(28-14)16-10-15(26-2)4-5-18(16)27-3/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,25)
• InChIKey: OSLMNXOUHWNUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.296685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2603879
• LogD (pH = 7.4): 0.48072055
• Log P: 1.0632935
• 摩尔折射率: 115.63 cm^3
• 极化性: 41.246384 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.05
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5