6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-9H-purine

• ChemBase编号: 588904
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: c1nc2[nH]cnc2c(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H22N6/c1-2-11(1)5-21-6-12-3-4-13(21)8-22(7-12)16-14-15(18-9-17-14)19-10-20-16/h9-13H,1-8H2,(H,17,18,19,20)/t12-,13-/m1/s1
• InChIKey: SUBCQXBOJGLCBD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-9H-purine
• IUPAC传统名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-9H-purine
• 别名: 6-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 10.011045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7837045
• LogD (pH = 7.4): -0.47080866
• Log P: 1.1518673
• 摩尔折射率: 86.141 cm^3
• 极化性: 32.935448 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.53
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3