(1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 532386
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(nc2c1CNC2)c1ccncc1
• Canonical SMILES: C[C@]12C[C@H](N(C1)c1nc(nc3c1CNC3)c1ccncc1)CC(C2)(C)C
• InChI: InChI=1S/C21H27N5/c1-20(2)8-15-9-21(3,12-20)13-26(15)19-16-10-23-11-17(16)24-18(25-19)14-4-6-22-7-5-14/h4-7,15,23H,8-13H2,1-3H3/t15-,21-/m1/s1
• InChIKey: XYQTVKKKOKTWKF-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
• 别名: 2-pyridin-4-yl-4-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5994147
• LogD (pH = 7.4): 3.28493
• Log P: 3.7263086
• 摩尔折射率: 114.574 cm^3
• 极化性: 40.50141 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.9
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2