2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 336714
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H21N3O/c1-2-16-18-8-14-9-20(10-15(14)19-16)17(21)7-13-6-11-3-4-12(13)5-11/h3-4,8,11-13H,2,5-7,9-10H2,1H3/t11-,12+,13+/m1/s1
• InChIKey: RHOSKNQTSQMFLM-AGIUHOORSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9595414
• LogD (pH = 7.4): 1.9596205
• Log P: 1.9596215
• 摩尔折射率: 82.4078 cm^3
• 极化性: 31.174726 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.5
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3