2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 764174
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cc3onc(c3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O3/c1-13-8-16(26-21-13)9-18(24)23-11-14-5-6-15(23)12-22(10-14)19(25)17-4-2-3-7-20-17/h2-4,7-8,14-15H,5-6,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: GSJHNWSNSZZSNU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methyl-5-isoxazolyl)acetyl]-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): 0.3337524
• LogD (pH = 7.4): 0.33377245
• Log P: 0.33377272
• 摩尔折射率: 95.1765 cm^3
• 极化性: 35.98306 Å^3
• 极化表面积: 79.54 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: -0.31
• LOG S: -2.83
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3