6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 469408
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(=O)[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@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C18H23N3O/c1-11(2)5-17-19-8-14-9-21(10-16(14)20-17)18(22)15-7-12-3-4-13(15)6-12/h3-4,8,11-13,15H,5-7,9-10H2,1-2H3/t12-,13+,15+/m1/s1
• InChIKey: JDECECYYHUNLGE-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-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): 2.4962149
• LogD (pH = 7.4): 2.496282
• Log P: 2.496283
• 摩尔折射率: 86.9823 cm^3
• 极化性: 33.015797 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: 1.86
• LOG S: -2.96
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3