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

• ChemBase编号: 517398
• 分子式: C14H20F3N3O2
• 平均质量: 319.3227096
• 单一同位素质量: 319.15076156
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H20F3N3O2/c1-9(2)22-12-8-20(7-11(12)21)13-18-6-4-10(19-13)3-5-14(15,16)17/h4,6,9,11-12,21H,3,5,7-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: LBCJRXAEODGGKG-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2784624
• LogD (pH = 7.4): 2.2874007
• Log P: 2.287516
• 摩尔折射率: 75.5742 cm^3
• 极化性: 28.01253 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.82
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5