2-tert-butyl-8-(2,7-dimethylquinoline-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 826760
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)C)CC2)C(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCC2(CC1)N=C(NC2=O)C(C)(C)C)C
• InChI: InChI=1S/C23H28N4O2/c1-14-6-7-16-17(13-15(2)24-18(16)12-14)19(28)27-10-8-23(9-11-27)21(29)25-20(26-23)22(3,4)5/h6-7,12-13H,8-11H2,1-5H3,(H,25,26,29)
• InChIKey: JCUYNDMNVRGXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-8-(2,7-dimethylquinoline-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-tert-butyl-8-(2,7-dimethylquinoline-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-tert-butyl-8-[(2,7-dimethylquinolin-4-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.160385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8170767
• LogD (pH = 7.4): 2.8337755
• Log P: 2.8339913
• 摩尔折射率: 112.1155 cm^3
• 极化性: 44.04092 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.43
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2