2-(pyridin-2-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 523784
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)Cc2ncccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O/c25-20(11-18-3-1-2-8-22-18)24-14-17-4-5-19(24)15-23(13-17)12-16-6-9-21-10-7-16/h1-3,6-10,17,19H,4-5,11-15H2/t17-,19+/m0/s1
• InChIKey: YPMWNPBVXFDJRP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-2-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(2-pyridinylacetyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1206384
• LogD (pH = 7.4): 0.66157234
• Log P: 1.343588
• 摩尔折射率: 96.7795 cm^3
• 极化性: 37.81431 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -0.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4