1-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 465270
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-23-11-12-25(15-21(23)8-7-19(26)22-10-9-21)14-17-13-16-5-3-4-6-18(16)24(2)20(17)27/h3-6,13H,7-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: KCOJDUWFFSIRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.371594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8615026
• LogD (pH = 7.4): -1.3591751
• Log P: 0.42421514
• 摩尔折射率: 107.0179 cm^3
• 极化性: 41.052616 Å^3
• 极化表面积: 55.89 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: 0.47
• LOG S: -2.29
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 2