(1S,5R)-3-cyclobutanecarbonyl-6-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 523230
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)c2c(CC)cccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O2/c1-2-16-6-3-4-9-19(16)21(25)23-13-15-10-11-18(23)14-22(12-15)20(24)17-7-5-8-17/h3-4,6,9,15,17-18H,2,5,7-8,10-14H2,1H3/t15-,18+/m0/s1
• InChIKey: LXLQIHMYKHPLAQ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0976915
• LogD (pH = 7.4): 3.0976932
• Log P: 3.0976932
• 摩尔折射率: 98.7149 cm^3
• 极化性: 37.885647 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3