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

• ChemBase编号: 675773
• 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)Cc3cnccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O2/c25-20(11-17-7-4-10-22-12-17)23-14-18-8-9-19(15-23)24(21(18)26)13-16-5-2-1-3-6-16/h1-7,10,12,18-19H,8-9,11,13-15H2/t18-,19+/m0/s1
• InChIKey: MGJHQEXULIWXDP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(3-pyridinylacetyl)-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): 1.43484
• LogD (pH = 7.4): 1.5147272
• Log P: 1.515874
• 摩尔折射率: 98.9816 cm^3
• 极化性: 38.39272 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