2-methyl-8-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 816688
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(c(o1)C)CN1CCC2(N=C(NC2=O)C)CC1)c1c(C)cccc1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C20H24N4O2/c1-13-6-4-5-7-16(13)18-22-17(14(2)26-18)12-24-10-8-20(9-11-24)19(25)21-15(3)23-20/h4-7H,8-12H2,1-3H3,(H,21,23,25)
• InChIKey: UVSKYVSLLJPYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59203565
• LogD (pH = 7.4): 1.1292787
• Log P: 1.6365292
• 摩尔折射率: 110.0097 cm^3
• 极化性: 38.686996 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3