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

• ChemBase编号: 499383
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2nocc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1ccon1
• InChI: InChI=1S/C20H25N3O2/c24-20(19-10-12-25-21-19)23-14-17-8-9-18(23)15-22(13-17)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,10,12,17-18H,4,7-9,11,13-15H2/t17-,18+/m0/s1
• InChIKey: VQQOGLZDFXHPRF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,2-oxazole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1,2-oxazole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(isoxazol-3-ylcarbonyl)-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): -0.20975927
• LogD (pH = 7.4): 1.4546363
• Log P: 2.8965428
• 摩尔折射率: 97.8399 cm^3
• 极化性: 37.156063 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5