9-[(6-fluoroquinolin-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 778470
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc3c(cc(cc3)F)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc3c(n2)ccc(c3)F)CCC1=O
• InChI: InChI=1S/C21H26FN3O2/c22-17-2-4-19-16(13-17)1-3-18(23-19)14-24-9-7-21(8-10-24)6-5-20(27)25(15-21)11-12-26/h1-4,13,26H,5-12,14-15H2
• InChIKey: DJPGSBKUEPYCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(6-fluoroquinolin-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(6-fluoroquinolin-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-fluoroquinolin-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9244111
• LogD (pH = 7.4): 0.8329242
• Log P: 1.4909124
• 摩尔折射率: 101.6706 cm^3
• 极化性: 40.58239 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4