3-(3-hydroxyquinoxalin-2-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 645711
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H28N4O3/c1-28-11-10-24-12-15-6-7-16(24)14-25(13-15)20(26)9-8-19-21(27)23-18-5-3-2-4-17(18)22-19/h2-5,15-16H,6-14H2,1H3,(H,23,27)/t15-,16-/m1/s1
• InChIKey: AQXRSHBHPMQVLR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: 3-{3-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.044464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2615938
• LogD (pH = 7.4): 0.49936482
• Log P: 1.5568433
• 摩尔折射率: 105.7602 cm^3
• 极化性: 42.569496 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.76
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6