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

• ChemBase编号: 435330
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-2-19-13-21(27-23-19)22(26)25-15-18-10-11-20(25)16-24(14-18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,13,18,20H,2,6,9-12,14-16H2,1H3/t18-,20+/m0/s1
• InChIKey: PGABPGTVLPNFEX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-ethylisoxazol-5-yl)carbonyl]-3-(3-phenylpropyl)-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): 0.2309198
• LogD (pH = 7.4): 1.9335607
• Log P: 3.2625995
• 摩尔折射率: 107.3078 cm^3
• 极化性: 40.75762 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6