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

• ChemBase编号: 728948
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2ccc(cc2)OCC)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-2-28-20-9-6-17(7-10-20)22(27)25-14-16-5-8-19(25)15-24(13-16)21(26)18-4-3-11-23-12-18/h3-4,6-7,9-12,16,19H,2,5,8,13-15H2,1H3/t16-,19+/m0/s1
• InChIKey: OVKIFDOABWSDKN-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethoxybenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethoxybenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-ethoxybenzoyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7460383
• LogD (pH = 7.4): 1.7509145
• Log P: 1.750977
• 摩尔折射率: 106.7979 cm^3
• 极化性: 40.489452 Å^3
• 极化表面积: 62.74 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: 1.14
• LOG S: -2.94
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4