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

• ChemBase编号: 721884
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-17(22-19(25-14)15-3-5-16(26-2)6-4-15)12-23-9-7-20(8-10-23)11-18(24)21-13-20/h3-6H,7-13H2,1-2H3,(H,21,24)
• InChIKey: YHLVPRSKIRUZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38577357
• LogD (pH = 7.4): 1.3680406
• Log P: 2.006853
• 摩尔折射率: 115.4625 cm^3
• 极化性: 41.079983 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.305677

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.72
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4