3-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 480086
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C20H22FN3O3/c21-13-1-2-16-14(11-13)15(12-18(26)23-16)19(27)24-9-6-20(7-10-24)4-3-17(25)22-8-5-20/h1-2,11-12H,3-10H2,(H,22,25)(H,23,26)
• InChIKey: AHFXHPTUYMQFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.483115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8208687
• LogD (pH = 7.4): 0.82086915
• Log P: 0.8208695
• 摩尔折射率: 100.1308 cm^3
• 极化性: 37.08466 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.25
• LOG S: -3.43
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 1