8-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 452563
• 分子式: C17H17FN2O4
• 平均质量: 332.3262832
• 单一同位素质量: 332.11723525
• SMILES: c12c(nc(cc1O)CN1CCC3(OC(=O)OC3)CC1)ccc(c2)F
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H17FN2O4/c18-11-1-2-14-13(7-11)15(21)8-12(19-14)9-20-5-3-17(4-6-20)10-23-16(22)24-17/h1-2,7-8H,3-6,9-10H2,(H,19,21)
• InChIKey: YTSWOOFUQHSJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.956847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49101615
• LogD (pH = 7.4): 1.9273405
• Log P: 2.1236258
• 摩尔折射率: 82.6171 cm^3
• 极化性: 33.491764 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.14
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2