(3R,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 624419
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C13H22N4O2/c1-8(2)19-11-5-10(15-12(14)16-11)17-6-9(3)13(4,18)7-17/h5,8-9,18H,6-7H2,1-4H3,(H2,14,15,16)/t9-,13+/m1/s1
• InChIKey: PRFNUAAAVMZXRL-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-amino-6-isopropoxypyrimidin-4-yl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(2-amino-6-isopropoxy-4-pyrimidinyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.367205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5758311
• LogD (pH = 7.4): 1.7299224
• Log P: 1.8302662
• 摩尔折射率: 75.9684 cm^3
• 极化性: 27.982437 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 1.76
• LOG S: -2.65
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3