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

• ChemBase编号: 389208
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)3-1-11-2-4-19-14(20-11)22-9-12(13(23)10-22)21-5-7-24-8-6-21/h2,4,12-13,23H,1,3,5-10H2/t12-,13-/m0/s1
• InChIKey: YNCLNEMFICYNPA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5747903
• LogD (pH = 7.4): 1.3341402
• Log P: 1.3612528
• 摩尔折射率: 82.4569 cm^3
• 极化性: 30.649233 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.04
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5