2-[4-(6-fluoro-2-methylquinolin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propane-1,3-diol

• ChemBase编号: 852303
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(c2c3c(nc(c2)C)ccc(c3)F)CC(CN(C(CO)CO)CC1)O
• Canonical SMILES: OCC(N1CCN(CC(C1)O)c1cc(C)nc2c1cc(F)cc2)CO
• InChI: InChI=1S/C18H24FN3O3/c1-12-6-18(16-7-13(19)2-3-17(16)20-12)22-5-4-21(8-15(25)9-22)14(10-23)11-24/h2-3,6-7,14-15,23-25H,4-5,8-11H2,1H3
• InChIKey: RSPSKBYRPMYXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-fluoro-2-methylquinolin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propane-1,3-diol
• IUPAC传统名: 2-[4-(6-fluoro-2-methylquinolin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propane-1,3-diol
• 别名: 2-[4-(6-fluoro-2-methylquinolin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.302799
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8210175
• LogD (pH = 7.4): -0.9070999
• Log P: 0.4093641
• 摩尔折射率: 93.4832 cm^3
• 极化性: 36.888596 Å^3
• 极化表面积: 80.06 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: 5
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.26
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4