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

• ChemBase编号: 466458
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-2-7-21-14-22(24-28-21)23(27)26-16-19-11-12-20(26)17-25(15-19)13-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,19-20H,2,6-7,10-13,15-17H2,1H3/t19-,20+/m0/s1
• InChIKey: AJSYVIAQKKWJBE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropyl)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(3-phenylpropyl)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-phenylpropyl)-6-[(5-propylisoxazol-3-yl)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): 0.94823474
• LogD (pH = 7.4): 2.6073287
• Log P: 4.063195
• 摩尔折射率: 112.1146 cm^3
• 极化性: 42.60159 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7