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

• ChemBase编号: 392133
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H26FN3O2/c23-16-5-7-18-19(9-21(27)24-20(18)8-16)22(28)26-12-15-4-6-17(13-26)25(11-15)10-14-2-1-3-14/h5,7-9,14-15,17H,1-4,6,10-13H2,(H,24,27)/t15-,17-/m1/s1
• InChIKey: WQWHHIFLGLYRTG-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.988891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8403111
• LogD (pH = 7.4): 0.5278974
• Log P: 2.5136926
• 摩尔折射率: 107.5249 cm^3
• 极化性: 40.302475 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: 2.97
• LOG S: -4.53
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3