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

• ChemBase编号: 471331
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(c(o1)C)CN1CCC2(N=C(NC2=O)C)CC1)c1c(ccs1)C
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H22N4O2S/c1-11-4-9-25-15(11)16-20-14(12(2)24-16)10-22-7-5-18(6-8-22)17(23)19-13(3)21-18/h4,9H,5-8,10H2,1-3H3,(H,19,21,23)
• InChIKey: WSBMUPSDCBGHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-methyl-2-(3-methylthiophen-2-yl)-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-(3-methylthiophen-2-yl)-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-(3-methyl-2-thienyl)-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: 13.24835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59380037
• LogD (pH = 7.4): 1.0525331
• Log P: 1.4136772
• 摩尔折射率: 106.8996 cm^3
• 极化性: 37.376194 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: 2.23
• LOG S: -3.72
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3