(1S,5R)-3-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 355200
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc4c(nc3OC)cccc4)C[C@@H]1CC2)C
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H24N4O3/c1-23-14-8-7-13(20(23)26)11-24(12-14)18(25)10-9-17-19(27-2)22-16-6-4-3-5-15(16)21-17/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: RYHXHDJLFXHHAJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3-methoxy-2-quinoxalinyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0901715
• LogD (pH = 7.4): 1.0901767
• Log P: 1.0901768
• 摩尔折射率: 98.8722 cm^3
• 极化性: 39.792835 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4