(1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 793732
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H28N4/c1-2-17-5-7-20(23-11-17)15-25-14-19-6-8-21(25)16-24(13-19)12-18-4-3-9-22-10-18/h3-5,7,9-11,19,21H,2,6,8,12-16H2,1H3/t19-,21+/m0/s1
• InChIKey: JQTZEWIVJUSHBC-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethylpyridin-2-yl)methyl]-3-(pyridin-3-ylmethyl)-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): -0.21276999
• LogD (pH = 7.4): 1.7546275
• Log P: 2.6604385
• 摩尔折射率: 101.891 cm^3
• 极化性: 39.928062 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -0.7
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5