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

• ChemBase编号: 341943
• 分子式: C23H26N2OS
• 平均质量: 378.53034
• 单一同位素质量: 378.17658446
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CC(C)C
• InChI: InChI=1S/C23H26N2OS/c1-15(2)14-21(26)25-13-12-19-18-6-4-5-7-20(18)24-22(19)23(25)16-8-10-17(27-3)11-9-16/h4-11,15,23-24H,12-14H2,1-3H3
• InChIKey: VKBAKPNXVVEKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butan-1-one
• 别名: 2-(3-methylbutanoyl)-1-[4-(methylthio)phenyl]-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): 5.0447693
• LogD (pH = 7.4): 5.0447693
• Log P: 5.0447693
• 摩尔折射率: 113.9637 cm^3
• 极化性: 45.278667 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.43
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2