(2R,6S)-4-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 547005
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(nc(nc2c1CNC2)c1ccc(cc1)Cl)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nc(nc2c1CNC2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-11-9-23(10-12(2)24-11)18-15-7-20-8-16(15)21-17(22-18)13-3-5-14(19)6-4-13/h3-6,11-12,20H,7-10H2,1-2H3/t11-,12+
• InChIKey: UVLAPGFLSKGGRC-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
• 别名: 2-(4-chlorophenyl)-4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6324128
• LogD (pH = 7.4): 3.3167288
• Log P: 3.7601504
• 摩尔折射率: 106.8728 cm^3
• 极化性: 37.29976 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.41
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2