(1S,6R)-9-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 597287
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H22N4O3/c1-22-11-13-7-6-12(10-18(22)25)23(13)17(24)9-8-16-19(26)21-15-5-3-2-4-14(15)20-16/h2-5,12-13H,6-11H2,1H3,(H,21,26)/t12-,13+/m1/s1
• InChIKey: ITJXZTIXXCUBHG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89581037
• LogD (pH = 7.4): 0.89572674
• Log P: 0.89582527
• 摩尔折射率: 94.1572 cm^3
• 极化性: 37.881798 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.93
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3