(1R,5R)-6-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 454375
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c2c(c1=O)cccc2F)N(C)C
• InChI: InChI=1S/C20H23FN4O3/c1-23(2)20(28)24-9-12-6-7-13(11-24)25(10-12)19(27)15-8-22-17-14(18(15)26)4-3-5-16(17)21/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,22,26)/t12-,13+/m0/s1
• InChIKey: KIXQZCWPUUAEQF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(8-fluoro-4-oxo-1H-quinoline-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(8-fluoro-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.0503592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0666581
• LogD (pH = 7.4): 0.61388415
• Log P: 1.0781912
• 摩尔折射率: 103.5378 cm^3
• 极化性: 38.171333 Å^3
• 极化表面积: 72.96 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: 2.33
• LOG S: -4.01
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1