2-(dimethylamino)-8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 482925
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc3c(c(c1)O)cccc3F)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C19H22FN5O2/c1-24(2)18-22-17(27)19(23-18)6-8-25(9-7-19)11-12-10-15(26)13-4-3-5-14(20)16(13)21-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26)(H,22,23,27)
• InChIKey: AJZYRCIFJALUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 9.972954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36851346
• LogD (pH = 7.4): 1.109739
• Log P: 1.2168827
• 摩尔折射率: 98.9945 cm^3
• 极化性: 38.771355 Å^3
• 极化表面积: 81.06 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: 2
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3