(1S,6R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 590201
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(CN2C(=O)C[C@@H]3N[C@H](C2)CC3)c(onc1C)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1Cc1c(C)noc1C)N2
• InChI: InChI=1S/C13H19N3O2/c1-8-12(9(2)18-15-8)7-16-6-11-4-3-10(14-11)5-13(16)17/h10-11,14H,3-7H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QZLFSCFRRSVEPE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2892506
• LogD (pH = 7.4): -2.6954827
• Log P: -0.06371624
• 摩尔折射率: 67.8012 cm^3
• 极化性: 25.871336 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: 0.13
• LOG S: -2.44
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2