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

• ChemBase编号: 393528
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)C2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)[nH]c1c2cccc1)CC(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2,3)14-26-11-9-23-21(28)19(26)12-20(27)25-10-8-16-15-6-4-5-7-17(15)24-18(16)13-25/h4-7,19,24H,8-14H2,1-3H3,(H,23,28)
• InChIKey: XWWHTQKITPLDEL-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,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-3-(2-oxo-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• 别名: 4-(2,2-dimethylpropyl)-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: 14.317527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13408564
• LogD (pH = 7.4): 1.6528795
• Log P: 1.8861519
• 摩尔折射率: 109.996 cm^3
• 极化性: 43.79943 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: -2.06
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4