3-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 680319
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c12c(nc(cc1O)CN1CCC3(CC1)CCC(=O)NCC3)ccc(c2)F
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H24FN3O2/c21-14-1-2-17-16(11-14)18(25)12-15(23-17)13-24-9-6-20(7-10-24)4-3-19(26)22-8-5-20/h1-2,11-12H,3-10,13H2,(H,22,26)(H,23,25)
• InChIKey: VIJJQJGGIYRBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.001132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2493033
• LogD (pH = 7.4): 1.4405923
• Log P: 1.9424342
• 摩尔折射率: 97.2175 cm^3
• 极化性: 38.726063 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.03
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2