3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 506403
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1c[nH]c2c(c1=O)cccc2F)C
• InChI: InChI=1S/C17H20FN3O3/c1-20(2)9-17(24)6-7-21(10-17)16(23)12-8-19-14-11(15(12)22)4-3-5-13(14)18/h3-5,8,24H,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: AYEBIPMSALFSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-8-fluoro-1H-quinolin-4-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}carbonyl)-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• 极化性: 33.15214 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.034476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0980508
• LogD (pH = 7.4): -0.7667319
• Log P: -0.6897261
• 摩尔折射率: 89.6926 cm^3

Provided by Chembridge

• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.25