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

• ChemBase编号: 578342
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3cnccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O2/c25-20(11-16-5-4-10-22-12-16)24-14-17-8-9-19(24)15-23(13-17)21(26)18-6-2-1-3-7-18/h1-7,10,12,17,19H,8-9,11,13-15H2/t17-,19+/m0/s1
• InChIKey: XCIPLHBWOYECDX-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4509716
• LogD (pH = 7.4): 1.5308589
• Log P: 1.5320057
• 摩尔折射率: 99.6375 cm^3
• 极化性: 38.17735 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3