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

• ChemBase编号: 673304
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)COCc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-20(15-26-14-16-4-2-1-3-5-16)24-12-17-6-7-18(24)13-23(11-17)19-10-21-8-9-22-19/h1-5,8-10,17-18H,6-7,11-15H2/t17-,18+/m0/s1
• InChIKey: JGARKIHBCVIRGV-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.761446
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4347448
• LogD (pH = 7.4): 1.4348526
• Log P: 1.434854
• 摩尔折射率: 99.695 cm^3
• 极化性: 38.126488 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5