1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one

• ChemBase编号: 736720
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCCCCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-26-13-7-3-6-10-20(24)23-15-17-11-12-19(23)16-22(14-17)21(25)18-8-4-2-5-9-18/h2,4-5,8-9,17,19H,3,6-7,10-16H2,1H3/t17-,19+/m0/s1
• InChIKey: CWVPJZJIVOWCIS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-6-methoxyhexan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-(6-methoxyhexanoyl)-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): 2.156027
• LogD (pH = 7.4): 2.156028
• Log P: 2.156028
• 摩尔折射率: 102.1823 cm^3
• 极化性: 39.386898 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7