1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 527269
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C13H19N3O2/c1-9-6-12(18-15-9)7-13(17)16-10-2-3-11(16)8-14-5-4-10/h6,10-11,14H,2-5,7-8H2,1H3/t10-,11+/m1/s1
• InChIKey: IJFVIAPPKLGJPH-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1S*,6R*)-9-[(3-methylisoxazol-5-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2106493
• LogD (pH = 7.4): -1.6133637
• Log P: -0.2833167
• 摩尔折射率: 67.3944 cm^3
• 极化性: 25.947659 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.79
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2