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

• ChemBase编号: 712399
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)c1c3c(nc(c1)OC)cccc3)CC2)C(C)(C)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCC2(CC1)N=C(NC2=O)C(C)(C)C
• InChI: InChI=1S/C22H26N4O3/c1-21(2,3)19-24-20(28)22(25-19)9-11-26(12-10-22)18(27)15-13-17(29-4)23-16-8-6-5-7-14(15)16/h5-8,13H,9-12H2,1-4H3,(H,24,25,28)
• InChIKey: DWTUHBFGFPPFIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-8-(2-methoxyquinoline-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-tert-butyl-8-(2-methoxyquinoline-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-tert-butyl-8-[(2-methoxyquinolin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6222117
• LogD (pH = 7.4): 2.6259377
• Log P: 2.6259859
• 摩尔折射率: 109.2595 cm^3
• 极化性: 43.03332 Å^3
• 极化表面积: 83.89 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: 0.21
• LOG S: -3.56
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 3