8-fluoro-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 695466
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C20H24FN3O2/c1-2-8-23-10-13-6-7-14(23)12-24(11-13)20(26)17-9-18(25)15-4-3-5-16(21)19(15)22-17/h3-5,9,13-14H,2,6-8,10-12H2,1H3,(H,22,25)/t13-,14-/m1/s1
• InChIKey: WRHPRWIOYILHIN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.264097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.014493856
• LogD (pH = 7.4): 1.4456197
• Log P: 1.5572462
• 摩尔折射率: 101.3001 cm^3
• 极化性: 37.280083 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.82
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3