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

• ChemBase编号: 581852
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nccnc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)c1nccnc1
• InChI: InChI=1S/C18H21N5O3/c1-11-15(12(2)26-21-11)10-23-14-4-3-13(17(23)24)8-22(9-14)18(25)16-7-19-5-6-20-16/h5-7,13-14H,3-4,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YCEXVCVNHGZCNR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(pyrazin-2-ylcarbonyl)-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): -0.6006794
• LogD (pH = 7.4): -0.6006371
• Log P: -0.60063654
• 摩尔折射率: 93.5845 cm^3
• 极化性: 35.054886 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.31
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3