methyl (2S,4R)-4-hydroxy-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 547291
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cnc(s1)c1ccccc1C)O
• InChI: InChI=1S/C17H20N2O3S/c1-11-5-3-4-6-14(11)16-18-8-13(23-16)10-19-9-12(20)7-15(19)17(21)22-2/h3-6,8,12,15,20H,7,9-10H2,1-2H3/t12-,15+/m1/s1
• InChIKey: XSGXNTHJFSCVED-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-4-hydroxy-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.8139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6782109
• LogD (pH = 7.4): 2.3188932
• Log P: 2.3379998
• 摩尔折射率: 99.1939 cm^3
• 极化性: 35.221745 Å^3
• 极化表面积: 62.66 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: 1.95
• LOG S: -2.28
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5