1-methyl-9-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 485089
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-22-11-8-20-18(26)19(22)6-9-23(10-7-19)17(25)15-12-16(24)13-4-2-3-5-14(13)21-15/h2-5,12H,6-11H2,1H3,(H,20,26)(H,21,24)
• InChIKey: VIWRGJZBBPQCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(4-oxo-1H-quinoline-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 8.292807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49058336
• LogD (pH = 7.4): 0.12570646
• Log P: 0.19611107
• 摩尔折射率: 100.265 cm^3
• 极化性: 36.993515 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.37
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 1