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

• ChemBase编号: 772041
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H26N2OS/c1-24-13-18(23)22-12-11-16-15-9-5-6-10-17(15)21-19(16)20(22)14-7-3-2-4-8-14/h5-6,9-10,14,20-21H,2-4,7-8,11-13H2,1H3
• InChIKey: DDIXUGOQDXJPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(methylsulfanyl)ethanone
• 别名: 1-cyclohexyl-2-[(methylthio)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284551
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9878135
• LogD (pH = 7.4): 3.9878135
• Log P: 3.9878135
• 摩尔折射率: 101.0409 cm^3
• 极化性: 40.472553 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: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.45
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2