6-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 556870
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C17H19N3O4/c1-24-14-10-2-3-11(14)8-20(7-10)17(23)9-4-5-12-13(6-9)19-16(22)15(21)18-12/h4-6,10-11,14H,2-3,7-8H2,1H3,(H,18,21)(H,19,22)/t10-,11+,14+
• InChIKey: JRORRDAQZKUILH-YABSGUDNSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.029786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38569376
• LogD (pH = 7.4): 0.3847395
• Log P: 0.38570616
• 摩尔折射率: 89.3131 cm^3
• 极化性: 32.555218 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.38
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 2