1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 718904
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H21N3O2/c22-17(21-11-12-4-3-5-13(21)10-12)9-8-16-18(23)20-15-7-2-1-6-14(15)19-16/h1-2,6-7,12-13H,3-5,8-11H2,(H,20,23)/t12-,13+/m1/s1
• InChIKey: ZTIYACJQEWHEFH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4327397
• LogD (pH = 7.4): 2.4326563
• Log P: 2.4327548
• 摩尔折射率: 85.9984 cm^3
• 极化性: 34.826893 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.08
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3