propan-2-yl (1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 723525
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)OC(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(OC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C18H24N2O3/c1-13(2)23-18(22)20-11-14-8-9-16(20)12-19(10-14)17(21)15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XHTRGSLXWRHSTG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: isopropyl (1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: isopropyl (1S*,5R*)-3-benzoyl-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): 2.3080122
• LogD (pH = 7.4): 2.3080125
• Log P: 2.3080125
• 摩尔折射率: 87.8635 cm^3
• 极化性: 33.870285 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3