6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline

• ChemBase编号: 339713
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cc3nccnc3cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H26N4O2/c26-21(16-2-4-19-20(11-16)23-8-7-22-19)25-13-15-1-3-18(25)14-24(12-15)17-5-9-27-10-6-17/h2,4,7-8,11,15,17-18H,1,3,5-6,9-10,12-14H2/t15-,18+/m0/s1
• InChIKey: PWTREKMBBAHZDI-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• IUPAC传统名: 6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• 别名: 6-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2710905
• LogD (pH = 7.4): -0.725346
• Log P: 0.9754626
• 摩尔折射率: 102.6692 cm^3
• 极化性: 41.020435 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2