2-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 582168
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C19H18FN3O3/c1-25-14-9-12-6-8-22(11-13(12)10-15(14)26-2)19(24)17-18(20)23-7-4-3-5-16(23)21-17/h3-5,7,9-10H,6,8,11H2,1-2H3
• InChIKey: RBXKWFYTTDDJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9238051
• LogD (pH = 7.4): 1.9238764
• Log P: 1.9238774
• 摩尔折射率: 95.4557 cm^3
• 极化性: 35.264404 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3