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

• ChemBase编号: 737960
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)c2nocc2)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccon1
• InChI: InChI=1S/C18H19N3O3/c22-17(14-4-2-1-3-5-14)20-10-13-6-7-15(12-20)21(11-13)18(23)16-8-9-24-19-16/h1-5,8-9,13,15H,6-7,10-12H2/t13-,15+/m0/s1
• InChIKey: TWCCZYGGPUERFW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-(isoxazol-3-ylcarbonyl)-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): 1.5199083
• LogD (pH = 7.4): 1.5199084
• Log P: 1.5199084
• 摩尔折射率: 88.813 cm^3
• 极化性: 33.05619 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: -0.89
• LOG S: -2.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2