ethyl (1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 542997
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)OCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-2-21-17(20)19-12-15-8-9-16(19)13-18(11-15)10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: IYQHIBQJNDNQMQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: ethyl (1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: ethyl (1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.44433627
• LogD (pH = 7.4): 1.2786405
• Log P: 2.5348418
• 摩尔折射率: 83.1156 cm^3
• 极化性: 32.55173 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4