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

• ChemBase编号: 512456
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1)COCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(16-28-15-17-6-2-1-3-7-17)25-13-18-9-10-19(25)14-24(12-18)22(27)20-8-4-5-11-23-20/h1-8,11,18-19H,9-10,12-16H2/t18-,19+/m0/s1
• InChIKey: MEJFUZJUGWTBNV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.761436
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6338522
• LogD (pH = 7.4): 1.6338676
• Log P: 1.6338677
• 摩尔折射率: 105.6096 cm^3
• 极化性: 40.722637 Å^3
• 极化表面积: 62.74 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: 1.71
• LOG S: -3.43
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5