2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 687486
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)CN2[C@@H]3C[C@H](C2)CC3)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)c1ccccc1)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H22N4O/c25-19(13-23-10-14-6-7-17(23)8-14)24-11-16-9-21-20(22-18(16)12-24)15-4-2-1-3-5-15/h1-5,9,14,17H,6-8,10-13H2/t14-,17+/m1/s1
• InChIKey: SJRQAJSLFNZACK-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15167893
• LogD (pH = 7.4): 1.6055166
• Log P: 2.219186
• 摩尔折射率: 106.9609 cm^3
• 极化性: 37.776676 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3