4-{6-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine

• ChemBase编号: 717471
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nc2c(nc1N1CCOCC1)non2)N1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C19H23N7O2/c1-24-7-8-26(15(13-24)14-5-3-2-4-6-14)19-18(25-9-11-27-12-10-25)20-16-17(21-19)23-28-22-16/h2-6,15H,7-13H2,1H3/t15-/m1/s1
• InChIKey: BBENFNLRZMMQLX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-[(2S)-4-methyl-2-phenyl-1-piperazinyl]-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.30374354
• LogD (pH = 7.4): 1.9653308
• Log P: 2.355795
• 摩尔折射率: 109.8582 cm^3
• 极化性: 39.104427 Å^3
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.25
• LOG S: -1.11
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 3