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

• ChemBase编号: 691188
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2nocc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccon1
• InChI: InChI=1S/C16H21N3O3/c20-15(12-2-1-3-12)18-8-11-4-5-13(10-18)19(9-11)16(21)14-6-7-22-17-14/h6-7,11-13H,1-5,8-10H2/t11-,13+/m0/s1
• InChIKey: GCMRHWFZQNFJIY-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(3-isoxazolylcarbonyl)-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): 0.8900976
• LogD (pH = 7.4): 0.8900989
• Log P: 0.8900989
• 摩尔折射率: 80.1427 cm^3
• 极化性: 30.349148 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: -0.67
• LOG S: -2.15
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2