1-[(1S,5R)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 353746
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C16H23N3O3/c1-4-14-15(10(2)22-17-14)16(21)19-8-12-5-6-13(19)9-18(7-12)11(3)20/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: HLZVVNOFFRNLCT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31134394
• LogD (pH = 7.4): 0.31135097
• Log P: 0.31135106
• 摩尔折射率: 82.8826 cm^3
• 极化性: 30.90829 Å^3
• 极化表面积: 66.65 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: -0.15
• LOG S: -2.61
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2