6-fluoro-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 785870
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCc2c(C1)cccc2)F
• InChI: InChI=1S/C19H17FN2O2/c20-14-5-6-17-15(9-14)16(10-18(23)21-17)19(24)22-8-7-12-3-1-2-4-13(12)11-22/h1-6,9,16H,7-8,10-11H2,(H,21,23)
• InChIKey: GTLQUCSSPIXIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-6-fluoro-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2868364
• LogD (pH = 7.4): 2.2868364
• Log P: 2.2868364
• 摩尔折射率: 90.18 cm^3
• 极化性: 33.420536 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1