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

• ChemBase编号: 636214
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-18-10-19(21-25-18)20(24)23-13-16-8-9-17(14-23)22(12-16)11-15-6-4-3-5-7-15/h3-7,10,16-17H,2,8-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: RKVFXQUDDGGOSL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(5-ethyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(5-ethyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(5-ethylisoxazol-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): 0.30978438
• LogD (pH = 7.4): 2.0825574
• Log P: 2.8853965
• 摩尔折射率: 98.1576 cm^3
• 极化性: 37.151657 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4