(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 627289
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(nc3)cccc4)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-13-17(14(2)28-24-13)12-26-16-8-7-15(21(26)27)10-25(11-16)20-9-22-18-5-3-4-6-19(18)23-20/h3-6,9,15-16H,7-8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XEABCVYLPVQTEV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-quinoxalin-2-yl-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): 2.178306
• LogD (pH = 7.4): 2.1791883
• Log P: 2.1791995
• 摩尔折射率: 105.533 cm^3
• 极化性: 40.77097 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3