(1S,6R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 445512
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: CCc1noc(c1C(=O)N1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C14H21N3O2/c1-3-12-13(9(2)19-16-12)14(18)17-10-4-5-11(17)8-15-7-6-10/h10-11,15H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: CBYBLGVYLPPGKE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2104628
• LogD (pH = 7.4): -0.6129616
• Log P: 0.71661395
• 摩尔折射率: 73.2421 cm^3
• 极化性: 27.504057 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 0.51
• LOG S: -1.55
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2