8-fluoro-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]quinoline-2-carboxamide

• ChemBase编号: 433405
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c(C(=O)NC(CN2Cc3c(CC2)cccc3)C)ccc2c1c(F)ccc2
• Canonical SMILES: CC(NC(=O)c1ccc2c(n1)c(F)ccc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22FN3O/c1-15(13-26-12-11-16-5-2-3-6-18(16)14-26)24-22(27)20-10-9-17-7-4-8-19(23)21(17)25-20/h2-10,15H,11-14H2,1H3,(H,24,27)
• InChIKey: KDDANNPUXNUQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]quinoline-2-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.108391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7163556
• LogD (pH = 7.4): 3.4318616
• Log P: 3.9333503
• 摩尔折射率: 104.1589 cm^3
• 极化性: 40.802753 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.63
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4