methyl 4-oxo-4-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butanoate

• ChemBase编号: 601608
• 分子式: C23H21F3N2O3
• 平均质量: 430.4196496
• 单一同位素质量: 430.1504272
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21F3N2O3/c1-31-20(30)10-9-19(29)28-12-11-17-16-7-2-3-8-18(16)27-21(17)22(28)14-5-4-6-15(13-14)23(24,25)26/h2-8,13,22,27H,9-12H2,1H3
• InChIKey: AWUZUCWFDSASGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butanoate
• IUPAC传统名: methyl 4-oxo-4-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butanoate
• 别名: methyl 4-oxo-4-{1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}butanoate

理论计算性质

JChem

• Acid pKa: 15.180309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.833034
• LogD (pH = 7.4): 3.833034
• Log P: 3.833034
• 摩尔折射率: 109.0644 cm^3
• 极化性: 42.071407 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.67
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4