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

• ChemBase编号: 715554
• 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)COCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-22(17-28-16-18-7-3-1-4-8-18)25-14-19-11-12-21(25)15-24(13-19)23(27)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21+/m0/s1
• InChIKey: UZOUICNXVPWQEH-PZJWPPBQSA-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-(benzyloxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(benzyloxy)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(benzyloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.761436
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4656897
• LogD (pH = 7.4): 2.46569
• Log P: 2.46569
• 摩尔折射率: 108.1385 cm^3
• 极化性: 41.60799 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5