methyl (2S,4R)-4-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 441499
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)N[C@H]1CN([C@@H](C1)C(=O)OC)C
• InChI: InChI=1S/C14H21N3O3S2/c1-4-21-14-16-10(8-22-14)6-12(18)15-9-5-11(13(19)20-3)17(2)7-9/h8-9,11H,4-7H2,1-3H3,(H,15,18)/t9-,11+/m1/s1
• InChIKey: HOZDTDRJDMGTRC-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-({[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.815515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89545184
• LogD (pH = 7.4): 1.4270358
• Log P: 1.4405478
• 摩尔折射率: 87.1356 cm^3
• 极化性: 34.279922 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.77
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7