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

• ChemBase编号: 456510
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-3-21-22(17(2)28-24-21)23(27)26-15-19-11-12-20(26)16-25(14-19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: BGMZPKVCDGLWBU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-ethyl-5-methylisoxazol-4-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): 0.4752478
• LogD (pH = 7.4): 2.1613786
• Log P: 3.5421598
• 摩尔折射率: 112.58 cm^3
• 极化性: 42.518265 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: 2.96
• LOG S: -4.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6