3-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 394863
• 分子式: C23H17ClFN3O2
• 平均质量: 421.8513832
• 单一同位素质量: 421.0993327
• SMILES: c12C(N(C(=O)c3c[n+]([O-])ccc3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H17ClFN3O2/c24-17-7-3-8-18(25)20(17)22-21-16(15-6-1-2-9-19(15)26-21)10-12-28(22)23(29)14-5-4-11-27(30)13-14/h1-9,11,13,22,26H,10,12H2
• InChIKey: HXFBFCIFLRIRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 1-(2-chloro-6-fluorophenyl)-2-[(1-oxido-3-pyridinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.176442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1075177
• LogD (pH = 7.4): 3.1075203
• Log P: 3.1075203
• 摩尔折射率: 114.2754 cm^3
• 极化性: 43.43206 Å^3
• 极化表面积: 63.04 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: 3.38
• LOG S: -6.39
• 极化表面积: 63.04 Å^2
• 可自由旋转的化学键: 2