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

• ChemBase编号: 670897
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H20N4O3/c1-12-8-16(20-25-12)18(24)22-10-13-5-6-14(22)11-21(9-13)17(23)15-4-2-3-7-19-15/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: MNURBFNPSNHJCS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-3-isoxazolyl)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): 0.88763213
• LogD (pH = 7.4): 0.8876475
• Log P: 0.8876477
• 摩尔折射率: 91.4338 cm^3
• 极化性: 33.9574 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: -1.31
• LOG S: -1.87
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2