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

• ChemBase编号: 320715
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C19H25N3O/c1-12(2)5-18-20-9-16-10-22(11-17(16)21-18)19(23)8-15-7-13-3-4-14(15)6-13/h3-4,9,12-15H,5-8,10-11H2,1-2H3/t13-,14+,15+/m1/s1
• InChIKey: RYJUQMXITFEROS-ILXRZTDVSA-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-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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): 2.6877236
• LogD (pH = 7.4): 2.6877906
• Log P: 2.6877916
• 摩尔折射率: 91.5574 cm^3
• 极化性: 34.85759 Å^3
• 极化表面积: 46.09 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: 2.32
• LOG S: -3.45
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4