4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-6-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 683003
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C18H19FN2O4/c19-11-1-2-14-12(5-11)13(6-17(24)20-14)18(25)21-7-9-3-15(22)16(23)4-10(9)8-21/h1-2,5-6,9-10,15-16,22-23H,3-4,7-8H2,(H,20,24)/t9-,10+,15+,16-
• InChIKey: HFUXPAYKATWSHD-RPCZKNTGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-6-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-6-fluoro-1H-quinolin-2-one
• 别名: 4-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-6-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.396544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.029127533
• LogD (pH = 7.4): -0.029127022
• Log P: -0.029126588
• 摩尔折射率: 90.0254 cm^3
• 极化性: 33.476627 Å^3
• 极化表面积: 89.87 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: 3
• Log P: -0.02
• LOG S: -3.02
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 1