4-(2,2-dimethylpropyl)-3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one

• ChemBase编号: 432032
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)CC2N(CC(C)(C)C)CCNC2=O)C1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)c1ccccc1[nH]2)CC(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2,3)14-26-11-9-23-21(28)19(26)12-20(27)25-10-8-18-16(13-25)15-6-4-5-7-17(15)24-18/h4-7,19,24H,8-14H2,1-3H3,(H,23,28)
• InChIKey: GPWISRDIIFRLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-3-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one
• 别名: 4-(2,2-dimethylpropyl)-3-[2-oxo-2-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.340109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.026458947
• LogD (pH = 7.4): 1.452145
• Log P: 1.6574504
• 摩尔折射率: 110.1064 cm^3
• 极化性: 43.7994 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: 3.01
• LOG S: -2.28
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4