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

• ChemBase编号: 680281
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C20H24FN3O2/c1-2-7-23-10-13-3-5-15(23)12-24(11-13)20(26)17-9-19(25)22-18-8-14(21)4-6-16(17)18/h4,6,8-9,13,15H,2-3,5,7,10-12H2,1H3,(H,22,25)/t13-,15-/m1/s1
• InChIKey: FDEJSZGDGQNJQO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.988828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0478836
• LogD (pH = 7.4): 0.53121537
• Log P: 2.1678772
• 摩尔折射率: 100.2545 cm^3
• 极化性: 37.35079 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: 2.57
• LOG S: -4.0
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3