9-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 785155
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H21FN2O4/c20-12-3-4-15-13(10-12)17(24)14(11-21-15)18(25)22-7-5-19(6-8-22)16(23)2-1-9-26-19/h3-4,10-11,16,23H,1-2,5-9H2,(H,21,24)
• InChIKey: NXFNZZURZLLZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(6-fluoro-4-hydroxyquinolin-3-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 8.859544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5782475
• LogD (pH = 7.4): 1.5639448
• Log P: 1.5784469
• 摩尔折射率: 92.917 cm^3
• 极化性: 36.508045 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 1