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

• ChemBase编号: 557040
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)Cc2ncccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O/c25-21(12-19-8-4-5-11-22-19)24-15-18-9-10-20(24)16-23(14-18)13-17-6-2-1-3-7-17/h1-8,11,18,20H,9-10,12-16H2/t18-,20+/m0/s1
• InChIKey: VHLPHUOJHFPDCG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-yl)ethanone
• 别名: (1S*,5R*)-3-benzyl-6-(2-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): -0.37619245
• LogD (pH = 7.4): 1.3845142
• Log P: 2.5612605
• 摩尔折射率: 98.9364 cm^3
• 极化性: 38.72688 Å^3
• 极化表面积: 36.44 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: 2.13
• LOG S: -2.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4