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

• ChemBase编号: 526475
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CCC2)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)C1CCC1)COCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-20(15-26-14-16-5-2-1-3-6-16)23-12-17-9-10-19(23)13-22(11-17)21(25)18-7-4-8-18/h1-3,5-6,17-19H,4,7-15H2/t17-,19+/m0/s1
• InChIKey: FGBQIKZORLWDOL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(benzyloxy)acetyl]-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.761438
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.835879
• LogD (pH = 7.4): 1.8358803
• Log P: 1.8358803
• 摩尔折射率: 99.4682 cm^3
• 极化性: 38.873367 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: 2.81
• LOG S: -4.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5