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

• ChemBase编号: 363959
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1c1ccc(cc1)SC)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N2O3S/c1-28-21(27)12-11-20(26)25-14-13-18-17-5-3-4-6-19(17)24-22(18)23(25)15-7-9-16(29-2)10-8-15/h3-10,23-24H,11-14H2,1-2H3
• InChIKey: ZWHGNFCAPZSDEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5834026
• LogD (pH = 7.4): 3.5834026
• Log P: 3.5834026
• 摩尔折射率: 115.8496 cm^3
• 极化性: 45.982243 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: 3.55
• LOG S: -5.98
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4