6-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 575644
• 分子式: C25H23FN2O3
• 平均质量: 418.4601232
• 单一同位素质量: 418.16927083
• SMILES: c12C(N(C(=O)C3=CC(=O)CC(O3)(C)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C25H23FN2O3/c1-25(2)14-15(29)13-21(31-25)24(30)28-12-11-17-16-7-4-6-10-20(16)27-22(17)23(28)18-8-3-5-9-19(18)26/h3-10,13,23,27H,11-12,14H2,1-2H3
• InChIKey: QTPGAFGFXXYABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.17738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8688502
• LogD (pH = 7.4): 3.8688507
• Log P: 3.8688507
• 摩尔折射率: 117.075 cm^3
• 极化性: 45.29298 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.83
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2