4-(3-methylbut-2-en-1-yl)-3-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one

• ChemBase编号: 606564
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CC1C(=O)NCCN1CC=C(C)C)C2
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)7-10-25-12-9-23-22(28)20(25)13-21(27)26-11-8-17-16-5-3-4-6-18(16)24-19(17)14-26/h3-7,20,24H,8-14H2,1-2H3,(H,23,28)
• InChIKey: NLIOKFNPFFGFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbut-2-en-1-yl)-3-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(3-methylbut-2-en-1-yl)-3-(2-oxo-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• 别名: 4-(3-methyl-2-buten-1-yl)-3-[2-oxo-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5587985
• LogD (pH = 7.4): 1.5702798
• Log P: 1.6250939
• 摩尔折射率: 110.9719 cm^3
• 极化性: 43.56088 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4