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

• ChemBase编号: 459202
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H23N3O/c1-18(2,3)17-19-8-13-9-21(10-15(13)20-17)16(22)14-7-11-4-5-12(14)6-11/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3/t11-,12+,14-/m1/s1
• InChIKey: RMGBKWDWEWPMGK-MBNYWOFBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-tert-butyl-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): 2.8946521
• LogD (pH = 7.4): 2.8946884
• Log P: 2.8946888
• 摩尔折射率: 86.9082 cm^3
• 极化性: 33.015125 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.79
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2