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

• ChemBase编号: 400140
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c12C(N(C(=O)CCC(=O)OC)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21FN2O3/c1-28-20(27)11-10-19(26)25-13-12-15-14-6-3-5-9-18(14)24-21(15)22(25)16-7-2-4-8-17(16)23/h2-9,22,24H,10-13H2,1H3
• InChIKey: VECZDTGMUGNXOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0978875
• LogD (pH = 7.4): 3.0978875
• Log P: 3.0978875
• 摩尔折射率: 103.3071 cm^3
• 极化性: 40.73987 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.64
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4