1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenoxy)ethan-1-one

• ChemBase编号: 547833
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)COc3cc(ccc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-17-6-5-9-21(12-17)28-16-22(26)25-14-18-10-11-20(25)15-24(13-18)23(27)19-7-3-2-4-8-19/h2-9,12,18,20H,10-11,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: RGFOEBZOPIIRNY-AZUAARDMSA-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]-2-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenoxy)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(3-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 49.85 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.540518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.945663
• LogD (pH = 7.4): 2.9456632
• Log P: 2.9456632
• 摩尔折射率: 108.0758 cm^3
• 极化性: 41.52003 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4