(1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 419636
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H21N5O3/c1-11-16(12(2)26-21-11)18(25)23-9-13-3-4-14(23)10-22(8-13)17(24)15-7-19-5-6-20-15/h5-7,13-14H,3-4,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: BQWJZSTUHQIOBL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58451444
• LogD (pH = 7.4): -0.584505
• Log P: -0.5845049
• 摩尔折射率: 94.2404 cm^3
• 极化性: 34.85809 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.54
• LOG S: -1.79
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 2