8-(2,3,6-trimethylquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 368529
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H25N3O2/c1-13-4-5-17-16(10-13)19(14(2)15(3)23-17)20(26)24-8-6-21(7-9-24)11-18(25)22-12-21/h4-5,10H,6-9,11-12H2,1-3H3,(H,22,25)
• InChIKey: GQEYMLGCEIRQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3,6-trimethylquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,3,6-trimethylquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,3,6-trimethylquinolin-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.222775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.791327
• LogD (pH = 7.4): 1.8032502
• Log P: 1.8034045
• 摩尔折射率: 101.1894 cm^3
• 极化性: 39.5531 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1