[(2S,4R)-1-methyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-yl]methanol

• ChemBase编号: 590614
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: N1([C@@H](C[C@@H](Nc2nc(ccn2)CCC(F)(F)F)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H19F3N4O/c1-20-7-10(6-11(20)8-21)19-12-17-5-3-9(18-12)2-4-13(14,15)16/h3,5,10-11,21H,2,4,6-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
• InChIKey: JMUFFERMWORKLR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-methyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-methyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-yl]methanol
• 别名: ((2S,4R)-1-methyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.589168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.543254
• LogD (pH = 7.4): 0.22891077
• Log P: 1.0044472
• 摩尔折射率: 74.013 cm^3
• 极化性: 26.957994 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 1.31
• LOG S: -1.53
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5