(1S,5R)-3-cyclobutanecarbonyl-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 468691
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-3-16-17(12(2)25-20-16)19(24)22-10-13-7-8-15(22)11-21(9-13)18(23)14-5-4-6-14/h13-15H,3-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: LMKKLWGASPGPDB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-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): 1.5357077
• LogD (pH = 7.4): 1.5357158
• Log P: 1.5357159
• 摩尔折射率: 94.8828 cm^3
• 极化性: 35.68704 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3