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

• ChemBase编号: 561067
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-2-6-18-11-19(22-27-18)21(26)24-13-15-9-10-17(24)14-23(12-15)20(25)16-7-4-3-5-8-16/h3-5,7-8,11,15,17H,2,6,9-10,12-14H2,1H3/t15-,17+/m0/s1
• InChIKey: JXQDXJIBLUWWNW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(5-propyl-3-isoxazolyl)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): 2.6865606
• LogD (pH = 7.4): 2.6865609
• Log P: 2.6865609
• 摩尔折射率: 103.0877 cm^3
• 极化性: 38.483795 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.42
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4