methyl (2S,4R)-4-hydroxy-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 845807
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1oc(Sc2ncccn2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)Sc1ncccn1)O
• InChI: InChI=1S/C15H17N3O4S/c1-21-14(20)12-7-10(19)8-18(12)9-11-3-4-13(22-11)23-15-16-5-2-6-17-15/h2-6,10,12,19H,7-9H2,1H3/t10-,12+/m1/s1
• InChIKey: SSNKNSWPXWLANR-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-4-hydroxy-1-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.813828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88189346
• LogD (pH = 7.4): 1.0985417
• Log P: 1.1021389
• 摩尔折射率: 84.9972 cm^3
• 极化性: 33.214108 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.5
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6