2-methyl-3-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}quinoxaline

• ChemBase编号: 787777
• 分子式: C28H33N5O
• 平均质量: 455.59452
• 单一同位素质量: 455.2685107
• SMILES: C1(C2(C1)CCN(Cc1nc3c(nc1C)cccc3)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nc2ccccc2nc1C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N5O/c1-21-26(30-25-10-6-5-9-24(25)29-21)20-31-13-11-28(12-14-31)19-23(28)27(34)33-17-15-32(16-18-33)22-7-3-2-4-8-22/h2-10,23H,11-20H2,1H3
• InChIKey: UCMFGDFIGVUHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}quinoxaline
• 别名: 2-methyl-3-({1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}methyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86420876
• LogD (pH = 7.4): 2.56684
• Log P: 3.0284173
• 摩尔折射率: 133.83 cm^3
• 极化性: 53.07272 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4