7-(5-fluoro-3,8-dimethylquinolin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 619829
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc3c(cc1C)c(ccc3C)F)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C18H18FN3O2/c1-10-3-4-13(19)12-7-11(2)16(21-15(10)12)22-6-5-18(9-22)8-14(23)20-17(18)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,23,24)
• InChIKey: AIWFLJNSGWSAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-fluoro-3,8-dimethylquinolin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(5-fluoro-3,8-dimethylquinolin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-(5-fluoro-3,8-dimethylquinolin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.860307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.408812
• LogD (pH = 7.4): 2.8606582
• Log P: 2.8727486
• 摩尔折射率: 88.1589 cm^3
• 极化性: 33.985985 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1