4-[(6-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 857939
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c12c(=O)cc([nH]c1ccc(c2)F)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc(=O)c2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H25FN4O2/c1-24-8-9-25(13-20(24)5-4-19(27)22-7-6-20)12-15-11-18(26)16-10-14(21)2-3-17(16)23-15/h2-3,10-11H,4-9,12-13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: CKYVIDKGNMHYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.9238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7067066
• LogD (pH = 7.4): 0.0556173
• Log P: 0.94707286
• 摩尔折射率: 105.0889 cm^3
• 极化性: 38.808815 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2