(1R,5S)-6-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 581677
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C13H19N3O2/c1-9-5-12(18-14-9)8-16-6-10-3-4-11(7-16)15(2)13(10)17/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: ZCMSYXZSDQZEJU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-[(3-methylisoxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5639923
• LogD (pH = 7.4): -0.78993213
• Log P: 0.08822902
• 摩尔折射率: 68.0564 cm^3
• 极化性: 25.94707 Å^3
• 极化表面积: 49.58 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: 0
• Log P: -0.1
• LOG S: -2.24
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2