(1S,6R)-9-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 775122
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CCc1cc(no1)O
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C14H19N3O4/c1-16-8-10-3-2-9(6-14(16)20)17(10)13(19)5-4-11-7-12(18)15-21-11/h7,9-10H,2-6,8H2,1H3,(H,15,18)/t9-,10+/m1/s1
• InChIKey: QDFWQDANOALOKW-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3005578
• LogD (pH = 7.4): -1.5110795
• Log P: -0.17528422
• 摩尔折射率: 74.6621 cm^3
• 极化性: 28.259068 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.35
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3