(1S,5R)-3-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 397358
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: N1(C(=O)c2c(c3c(nc2)ccc(c3)F)O)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H18FN3O3/c1-21-12-4-2-10(17(21)24)8-22(9-12)18(25)14-7-20-15-5-3-11(19)6-13(15)16(14)23/h3,5-7,10,12H,2,4,8-9H2,1H3,(H,20,23)/t10-,12+/m0/s1
• InChIKey: VNTLXTQFMSJIBV-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-fluoro-4-hydroxy-3-quinolinyl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.857869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6754991
• LogD (pH = 7.4): 1.6611422
• Log P: 1.6756992
• 摩尔折射率: 88.5931 cm^3
• 极化性: 34.561546 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1