4-(3-fluoropyridin-4-yl)-6-methyl-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 768047
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: N1(c2cc3c(C(c4c(F)cncc4)CC(=O)N3)cc2C)C(=O)CCC1
• Canonical SMILES: O=C1Nc2cc(c(cc2C(C1)c1ccncc1F)C)N1CCCC1=O
• InChI: InChI=1S/C19H18FN3O2/c1-11-7-14-13(12-4-5-21-10-15(12)20)8-18(24)22-16(14)9-17(11)23-6-2-3-19(23)25/h4-5,7,9-10,13H,2-3,6,8H2,1H3,(H,22,24)
• InChIKey: SRVQXSSWRZBGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoropyridin-4-yl)-6-methyl-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3-fluoropyridin-4-yl)-6-methyl-7-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3-fluoropyridin-4-yl)-6-methyl-7-(2-oxopyrrolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.8260355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7041551
• LogD (pH = 7.4): 1.7046655
• Log P: 1.7046722
• 摩尔折射率: 92.8044 cm^3
• 极化性: 34.299126 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2