6-ethyl-4-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 707349
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C18H19FN2O2/c1-3-15-8-13(9-17(22)20-15)18(23)21-7-6-12-4-5-14(19)10-16(12)11(21)2/h4-5,8-11H,3,6-7H2,1-2H3,(H,20,22)
• InChIKey: JTDGIPICTBEQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
• 别名: 6-ethyl-4-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1405563
• LogD (pH = 7.4): 2.1404474
• Log P: 2.140559
• 摩尔折射率: 88.5606 cm^3
• 极化性: 32.56771 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.28
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2