(1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 776537
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cc1onc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-12-17(13(2)24-19-12)18(22)21-10-14-3-4-16(21)11-20(9-14)15-5-7-23-8-6-15/h14-16H,3-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: BVGZAEQGXQKHRW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8470864
• LogD (pH = 7.4): -1.2457268
• Log P: 0.34510696
• 摩尔折射率: 92.46 cm^3
• 极化性: 34.843594 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.15
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2