(3S,4S)-1-[6-(propan-2-yl)pyrimidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 546002
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N1(c2cc(ncn2)C(C)C)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1ncnc(c1)C(C)C)C
• InChI: InChI=1S/C14H23N3O2/c1-9(2)11-5-14(16-8-15-11)17-6-12(18)13(7-17)19-10(3)4/h5,8-10,12-13,18H,6-7H2,1-4H3/t12-,13-/m0/s1
• InChIKey: UPPOTJUIQQLKQI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(propan-2-yl)pyrimidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-(6-isopropylpyrimidin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-(6-isopropylpyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.773356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7744918
• LogD (pH = 7.4): 2.1049948
• Log P: 2.1114438
• 摩尔折射率: 75.1319 cm^3
• 极化性: 28.602797 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.67
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4