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

• ChemBase编号: 512765
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H24N6/c1-2-12(3-1)6-22-7-13-4-5-14(22)9-23(8-13)17-15-16(19-10-18-15)20-11-21-17/h10-14H,1-9H2,(H,18,19,20,21)/t13-,14-/m1/s1
• InChIKey: WGJSFWJDEBBLHZ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0977745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3848225
• LogD (pH = 7.4): -0.2381912
• Log P: 1.5301535
• 摩尔折射率: 90.742 cm^3
• 极化性: 34.777016 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: 3.09
• LOG S: -3.11
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3