(1S,6R)-9-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 345503
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: c1ccc(cn1)c1nc2CNCc2c(n1)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C18H22N6/c1-2-12(8-19-6-1)17-22-16-11-21-10-15(16)18(23-17)24-13-3-4-14(24)9-20-7-5-13/h1-2,6,8,13-14,20-21H,3-5,7,9-11H2/t13-,14+/m1/s1
• InChIKey: FUJXKZIJNNFYMR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9838405
• LogD (pH = 7.4): -1.2221539
• Log P: 1.4227337
• 摩尔折射率: 104.5012 cm^3
• 极化性: 36.49422 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -0.37
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2