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

• ChemBase编号: 644500
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)COCc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-19(15-26-14-16-5-2-1-3-6-16)24-12-17-7-8-18(24)13-23(11-17)20-21-9-4-10-22-20/h1-6,9-10,17-18H,7-8,11-15H2/t17-,18+/m0/s1
• InChIKey: YOYNLLLYTFGNPD-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.761438
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0288627
• LogD (pH = 7.4): 2.03099
• Log P: 2.031017
• 摩尔折射率: 100.3056 cm^3
• 极化性: 38.129757 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: 3.22
• LOG S: -4.52
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5