(1S,5R)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 647644
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc(no1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-2-6-20(7-3-1)23-11-22(28-25-23)17-27-15-19-8-9-21(27)16-26(14-19)13-18-5-4-10-24-12-18/h1-7,10-12,19,21H,8-9,13-17H2/t19-,21+/m0/s1
• InChIKey: UIKHHVYDFYNCTI-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-phenylisoxazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.311942
• LogD (pH = 7.4): 1.8569599
• Log P: 3.1562712
• 摩尔折射率: 111.0116 cm^3
• 极化性: 44.16677 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -0.94
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5