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

• ChemBase编号: 851526
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3onc(c3)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C16H23N3O4/c1-11-7-14(23-17-11)8-15(20)18-9-12-3-4-13(10-18)19(16(12)21)5-6-22-2/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: HWWNJDKLWOCZHA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6219904
• LogD (pH = 7.4): -0.6219855
• Log P: -0.62198544
• 摩尔折射率: 83.4804 cm^3
• 极化性: 31.9164 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.42
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5