(3S,4R)-1-(2-amino-9H-purin-6-yl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 839486
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)c1nc(N)nc2c1nc[nH]2)C
• InChI: InChI=1S/C15H24N6O/c1-9(2)6-10-7-21(5-4-15(10,3)22)13-11-12(18-8-17-11)19-14(16)20-13/h8-10,22H,4-7H2,1-3H3,(H3,16,17,18,19,20)/t10-,15+/m0/s1
• InChIKey: WAWWMUOLBYZUII-ZUZCIYMTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-amino-9H-purin-6-yl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(2-amino-9H-purin-6-yl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-(2-amino-9H-purin-6-yl)-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.70566
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5096042
• LogD (pH = 7.4): 1.5079974
• Log P: 1.5099334
• 摩尔折射率: 87.5034 cm^3
• 极化性: 32.785934 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 2.84
• LOG S: -3.85
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3