[(3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 624515
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c2c(nc(n1)N)[nH]cn2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H27N7O2/c1-10-3-23(4-11(2)26-10)5-12-6-24(7-13(12)8-25)16-14-15(20-9-19-14)21-17(18)22-16/h9-13,25H,3-8H2,1-2H3,(H3,18,19,20,21,22)/t10-,11+,12-,13-/m1/s1
• InChIKey: FWNXPHFCOUNLIB-YVECIDJPSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-amino-9H-purin-6-yl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 9.712478
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.436715
• LogD (pH = 7.4): -0.69007283
• Log P: -0.17761266
• 摩尔折射率: 100.7568 cm^3
• 极化性: 37.9796 Å^3
• 极化表面积: 116.42 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: 6
• 质子供体: 3
• Log P: 0.26
• LOG S: -2.36
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4