methyl 5-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-5-oxopentanoate

• ChemBase编号: 452600
• 分子式: C23H22ClFN2O3
• 平均质量: 428.8837832
• 单一同位素质量: 428.13029847
• SMILES: c12C(N(C(=O)CCCC(=O)OC)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22ClFN2O3/c1-30-20(29)11-5-10-19(28)27-13-12-15-14-6-2-3-9-18(14)26-22(15)23(27)21-16(24)7-4-8-17(21)25/h2-4,6-9,23,26H,5,10-13H2,1H3
• InChIKey: SPCVRVACWUUKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-5-oxopentanoate
• 别名: methyl 5-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.176724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1465006
• LogD (pH = 7.4): 4.1465006
• Log P: 4.1465006
• 摩尔折射率: 112.7129 cm^3
• 极化性: 44.469376 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: 4.07
• LOG S: -6.34
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5