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

• ChemBase编号: 630662
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1c(C)onc1C
• InChI: InChI=1S/C14H19N3O3/c1-8-12(9(2)20-16-8)6-14(19)17-10-3-4-11(17)7-15-13(18)5-10/h10-11H,3-7H2,1-2H3,(H,15,18)/t10-,11+/m1/s1
• InChIKey: LRIBZWPPZNQBCC-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5676309
• LogD (pH = 7.4): -0.5675841
• Log P: -0.5675833
• 摩尔折射率: 72.5797 cm^3
• 极化性: 27.449575 Å^3
• 极化表面积: 75.44 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: 0.44
• LOG S: -1.6
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2