2-(cyclohex-1-ene-1-carbonyl)-1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 700490
• 分子式: C25H26N2OS
• 平均质量: 402.55174
• 单一同位素质量: 402.17658446
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)C1=CCCCC1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C25H26N2OS/c1-29-19-13-11-17(12-14-19)24-23-21(20-9-5-6-10-22(20)26-23)15-16-27(24)25(28)18-7-3-2-4-8-18/h5-7,9-14,24,26H,2-4,8,15-16H2,1H3
• InChIKey: SEFPQPPWIULKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-ene-1-carbonyl)-1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-(cyclohex-1-ene-1-carbonyl)-1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(1-cyclohexen-1-ylcarbonyl)-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180043
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.5765343
• LogD (pH = 7.4): 5.5765357
• Log P: 5.5765357
• 摩尔折射率: 122.2653 cm^3
• 极化性: 47.997505 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 5.0
• LOG S: -7.28
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2