1-(4-fluorophenyl)-4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione

• ChemBase编号: 323496
• 分子式: C27H22F2N2O2
• 平均质量: 444.4725864
• 单一同位素质量: 444.16493439
• SMILES: c12C(N(C(=O)CCC(=O)c3ccc(cc3)F)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C27H22F2N2O2/c28-18-11-9-17(10-12-18)24(32)13-14-25(33)31-16-15-20-19-5-2-4-8-23(19)30-26(20)27(31)21-6-1-3-7-22(21)29/h1-12,27,30H,13-16H2
• InChIKey: SYDMDINRFYZSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.760854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.848934
• LogD (pH = 7.4): 4.848934
• Log P: 4.848934
• 摩尔折射率: 122.5715 cm^3
• 极化性: 47.428425 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.66
• LOG S: -7.01
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5