8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 740572
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(c(c1)O)cccc3F)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H22FN3O3/c1-22-12-19(26-18(22)25)6-3-8-23(9-7-19)11-13-10-16(24)14-4-2-5-15(20)17(14)21-13/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,21,24)
• InChIKey: MBVHJGHWBYGRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 9.983038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45828596
• LogD (pH = 7.4): 1.922515
• Log P: 2.1355038
• 摩尔折射率: 94.1082 cm^3
• 极化性: 37.59922 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.89
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2