8-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-2-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 489633
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)Cc1nc(sc1C)C)CC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1=NC2(C(=O)N1)CCN(CC2)C(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C21H24N4O2S/c1-13-5-4-6-16(11-13)19-23-20(27)21(24-19)7-9-25(10-8-21)18(26)12-17-14(2)28-15(3)22-17/h4-6,11H,7-10,12H2,1-3H3,(H,23,24,27)
• InChIKey: IISDPEKVSQXTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-2-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-2-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-2-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.017764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3854089
• LogD (pH = 7.4): 2.393237
• Log P: 2.3933384
• 摩尔折射率: 108.9556 cm^3
• 极化性: 41.252792 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.4
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 3