(3S,4S)-1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 569451
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12c(N3C[C@@H]([C@H](C3)O)N3CCOCC3)ncnc1n(nc2C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H22N6O2/c1-10-13-14(19(2)18-10)16-9-17-15(13)21-7-11(12(22)8-21)20-3-5-23-6-4-20/h9,11-12,22H,3-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: SRHHLBOVEJORBN-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.167879
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4968699
• LogD (pH = 7.4): -0.29512715
• Log P: -0.24414174
• 摩尔折射率: 97.9969 cm^3
• 极化性: 32.99785 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.43
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2