(3S,4S)-1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 682414
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23-18-14(10-20-23)19(22-17(21-18)13-4-2-3-5-13)25-11-15(16(26)12-25)24-6-8-27-9-7-24/h10,13,15-16,26H,2-9,11-12H2,1H3/t15-,16-/m0/s1
• InChIKey: XJGIXQVEZYFEQM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(4-morpholinyl)-3-pyrrolidinol

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): 0.6921026
• LogD (pH = 7.4): 1.6482592
• Log P: 1.6953284
• 摩尔折射率: 114.631 cm^3
• 极化性: 39.6211 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.42
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3