(1S,5R)-3-[2-(benzyloxy)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 766754
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COCc3ccccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1)COCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(16-28-15-17-6-2-1-3-7-17)24-12-18-9-10-20(14-24)25(22(18)27)13-19-8-4-5-11-23-19/h1-8,11,18,20H,9-10,12-16H2/t18-,20+/m0/s1
• InChIKey: DCSXJJIVTSQLPS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(benzyloxy)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(benzyloxy)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(benzyloxy)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 19.786219
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.295685
• LogD (pH = 7.4): 1.3131304
• Log P: 1.3133577
• 摩尔折射率: 104.8035 cm^3
• 极化性: 40.929104 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.12
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6