methyl (2S,4R)-1-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-amido}pyrrolidine-2-carboxylate

• ChemBase编号: 533714
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(n2c(nc1C)scc2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C14H18N4O3S/c1-8-11(18-4-5-22-14(18)15-8)12(19)16-9-6-10(13(20)21-3)17(2)7-9/h4-5,9-10H,6-7H2,1-3H3,(H,16,19)/t9-,10+/m1/s1
• InChIKey: ZQTLEFQPZCXTLN-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-amido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-amido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.862599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6844274
• LogD (pH = 7.4): -0.2867528
• Log P: -0.27838156
• 摩尔折射率: 93.1412 cm^3
• 极化性: 31.147806 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4