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

• ChemBase编号: 462704
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1)COCc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-20(15-28-14-16-4-2-1-3-5-16)25-12-17-6-7-18(25)13-24(11-17)21(27)19-10-22-8-9-23-19/h1-5,8-10,17-18H,6-7,11-15H2/t17-,18+/m0/s1
• InChIKey: DRNLHQCUNOQGKW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.761436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4161951
• LogD (pH = 7.4): 0.41619536
• Log P: 0.41619536
• 摩尔折射率: 103.4527 cm^3
• 极化性: 39.846535 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.85
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5