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

• ChemBase编号: 632926
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: N1(C(=O)[C@@H](c2ccccc2)OC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CO[C@@H](C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-26-19(15-8-4-2-5-9-15)21(25)24-13-17-12-22-20(23-18(17)14-24)16-10-6-3-7-11-16/h2-12,19H,13-14H2,1H3/t19-/m1/s1
• InChIKey: UGMHJXMDEPZXPC-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methoxy-2-phenyl-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: (2R)-2-methoxy-2-phenyl-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-[(2R)-2-methoxy-2-phenylacetyl]-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): 3.230784
• LogD (pH = 7.4): 3.230801
• Log P: 3.230801
• 摩尔折射率: 109.791 cm^3
• 极化性: 38.78235 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.6
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4