(1S,5R)-3-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 650782
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1c(coc1C)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1coc(n1)C)C
• InChI: InChI=1S/C17H27N3O/c1-13(2)6-7-20-9-15-4-5-17(20)11-19(8-15)10-16-12-21-14(3)18-16/h6,12,15,17H,4-5,7-11H2,1-3H3/t15-,17+/m0/s1
• InChIKey: QVQZHAMSAGJKPJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(2-methyl-1,3-oxazol-4-yl)methyl]-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): -1.2959962
• LogD (pH = 7.4): 0.77031463
• Log P: 1.8395224
• 摩尔折射率: 86.2183 cm^3
• 极化性: 33.365097 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.9
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4