2-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 706403
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2C)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C18H16FN3O2/c1-11-5-4-8-22-16(19)15(20-17(11)22)18(24)21-9-12-6-2-3-7-13(12)14(23)10-21/h2-8,14,23H,9-10H2,1H3
• InChIKey: VEXIXHMMVDEBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.0339575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.833513
• LogD (pH = 7.4): 1.8336433
• Log P: 1.8336451
• 摩尔折射率: 88.778 cm^3
• 极化性: 32.587105 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -3.7
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 1