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

• ChemBase编号: 783107
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C20H24FN3O3/c1-27-8-7-23-10-13-5-6-14(23)12-24(11-13)20(26)17-9-18(25)15-3-2-4-16(21)19(15)22-17/h2-4,9,13-14H,5-8,10-12H2,1H3,(H,22,25)/t13-,14-/m1/s1
• InChIKey: XDFDPGJSPFVLGT-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.14221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39294642
• LogD (pH = 7.4): 0.97687423
• Log P: 0.84588987
• 摩尔折射率: 103.071 cm^3
• 极化性: 38.000744 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.81
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4