(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 723034
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c12c(N3C[C@]([C@@H](C3)C)(C(C)C)O)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-5-11-18-12-13(16-8-17-14(12)21-11)19-6-10(4)15(20,7-19)9(2)3/h8-10,20H,5-7H2,1-4H3/t10-,15-/m1/s1
• InChIKey: GJFSUSWRGXRTIH-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-3-isopropyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.954213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1952183
• LogD (pH = 7.4): 2.1954117
• Log P: 2.1954143
• 摩尔折射率: 80.0588 cm^3
• 极化性: 30.765516 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.14
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3