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

• ChemBase编号: 476424
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-17(26-13(2)21-12)19(25)23-10-14-6-7-15(23)11-22(9-14)18(24)16-5-3-4-8-20-16/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FUEPCLDIIZADDW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05400164
• LogD (pH = 7.4): 0.054017846
• Log P: 0.054018054
• 摩尔折射率: 94.8332 cm^3
• 极化性: 35.711105 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -1.59
• LOG S: -1.74
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2