(1S,5R)-6-benzyl-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 683891
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N3/c1-17-6-5-9-20(22-17)15-23-12-19-10-11-21(16-23)24(14-19)13-18-7-3-2-4-8-18/h2-9,19,21H,10-16H2,1H3/t19-,21+/m0/s1
• InChIKey: NFPKXKYGPBBNJB-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(6-methylpyridin-2-yl)methyl]-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): 0.13621524
• LogD (pH = 7.4): 2.1759627
• Log P: 3.051491
• 摩尔折射率: 98.9972 cm^3
• 极化性: 39.014614 Å^3
• 极化表面积: 19.37 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: 2.54
• LOG S: -1.41
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4