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

• ChemBase编号: 704932
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)Cc2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O/c25-20(10-16-5-8-21-9-6-16)24-14-18-3-4-19(24)15-23(13-18)12-17-2-1-7-22-11-17/h1-2,5-9,11,18-19H,3-4,10,12-15H2/t18-,19+/m0/s1
• InChIKey: JHGFMEWONKSSGP-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.5385264
• LogD (pH = 7.4): 0.3201643
• Log P: 0.9577376
• 摩尔折射率: 97.1515 cm^3
• 极化性: 37.813652 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
• 质子受体: 4

Provided by Chembridge

• 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
• 质子受体: 4