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

• ChemBase编号: 607674
• 分子式: C26H26N2OS2
• 平均质量: 446.62744
• 单一同位素质量: 446.14865546
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)CCCc1sccc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C26H26N2OS2/c1-30-19-13-11-18(12-14-19)26-25-22(21-8-2-3-9-23(21)27-25)15-16-28(26)24(29)10-4-6-20-7-5-17-31-20/h2-3,5,7-9,11-14,17,26-27H,4,6,10,15-16H2,1H3
• InChIKey: SYGCDPOPYMMADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(thiophen-2-yl)butan-1-one
• 别名: 1-[4-(methylthio)phenyl]-2-[4-(2-thienyl)butanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180314
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.2490044
• LogD (pH = 7.4): 6.2490044
• Log P: 6.2490044
• 摩尔折射率: 131.155 cm^3
• 极化性: 51.650616 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.87
• LOG S: -7.71
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5