(1S,5R)-3-cyclobutanecarbonyl-6-(4-ethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 418285
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2ccc(cc2)OCC)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O3/c1-2-26-19-10-7-17(8-11-19)21(25)23-13-15-6-9-18(23)14-22(12-15)20(24)16-4-3-5-16/h7-8,10-11,15-16,18H,2-6,9,12-14H2,1H3/t15-,18+/m0/s1
• InChIKey: GUUGSPQLIWLPKS-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-ethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-ethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(4-ethoxybenzoyl)-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): 2.3388383
• LogD (pH = 7.4): 2.3388398
• Log P: 2.3388398
• 摩尔折射率: 100.2845 cm^3
• 极化性: 38.644623 Å^3
• 极化表面积: 49.85 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: 2.53
• LOG S: -3.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4