methyl 5-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5-oxopentanoate

• ChemBase编号: 763735
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1c1ccc(cc1)SC)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N2O3S/c1-29-22(28)9-5-8-21(27)26-15-14-19-18-6-3-4-7-20(18)25-23(19)24(26)16-10-12-17(30-2)13-11-16/h3-4,6-7,10-13,24-25H,5,8-9,14-15H2,1-2H3
• InChIKey: GEGMGOQXMBRFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5-oxopentanoate
• 别名: methyl 5-{1-[4-(methylthio)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}-5-oxopentanoate

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): 4.0279713
• LogD (pH = 7.4): 4.0279713
• Log P: 4.0279713
• 摩尔折射率: 120.4506 cm^3
• 极化性: 47.826466 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.39
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5