1-{[(3R,4R)-4-(hydroxymethyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 555700
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H24N6O2/c23-8-12-7-22(16-14-15(18-9-17-14)19-10-20-16)6-11(12)5-21-3-1-13(24)2-4-21/h9-13,23-24H,1-8H2,(H,17,18,19,20)/t11-,12-/m1/s1
• InChIKey: WWXLODJHDQFAPO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.893417
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.4645224
• LogD (pH = 7.4): -2.7678497
• Log P: -1.5462525
• 摩尔折射率: 91.9226 cm^3
• 极化性: 34.92746 Å^3
• 极化表面积: 101.4 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: -0.76
• LOG S: -1.28
• 极化表面积: 101.4 Å^2
• 可自由旋转的化学键: 4