8-fluoro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 712995
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C18H20FN3O2/c1-21-8-11-5-6-12(10-21)22(9-11)18(24)14-7-20-16-13(17(14)23)3-2-4-15(16)19/h2-4,7,11-12H,5-6,8-10H2,1H3,(H,20,23)/t11-,12+/m0/s1
• InChIKey: NPLWLYQUARWEDJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 6.978844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51159936
• LogD (pH = 7.4): 0.7649611
• Log P: 0.65539813
• 摩尔折射率: 90.7965 cm^3
• 极化性: 33.610508 Å^3
• 极化表面积: 52.65 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: 2.46
• LOG S: -3.7
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1