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

• ChemBase编号: 346415
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CN2[C@@H](CCC[C@@H]2C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)c1ccccc1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C21H26N4O/c1-15-7-6-8-16(2)25(15)14-20(26)24-12-18-11-22-21(23-19(18)13-24)17-9-4-3-5-10-17/h3-5,9-11,15-16H,6-8,12-14H2,1-2H3/t15-,16+
• InChIKey: VTALIGLGNJXAGN-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-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): 0.5461825
• LogD (pH = 7.4): 2.3266232
• Log P: 3.0664835
• 摩尔折射率: 113.3883 cm^3
• 极化性: 40.35465 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3