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

• ChemBase编号: 561210
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ncccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O2/c25-20(12-18-8-4-5-11-22-18)23-14-17-9-10-19(15-23)24(21(17)26)13-16-6-2-1-3-7-16/h1-8,11,17,19H,9-10,12-15H2/t17-,19+/m0/s1
• InChIKey: LSZBDSGOEHCDJF-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.874489
• LogD (pH = 7.4): 1.9013698
• Log P: 1.9017243
• 摩尔折射率: 98.6096 cm^3
• 极化性: 38.393414 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.61
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4