methyl (2S,4R)-1-methyl-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 634990
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(sc(nc1C)C(C)C)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)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H23N3O3S/c1-8(2)14-16-9(3)12(22-14)13(19)17-10-6-11(15(20)21-5)18(4)7-10/h8,10-11H,6-7H2,1-5H3,(H,17,19)/t10-,11+/m1/s1
• InChIKey: LHLHWQWDDAXKRX-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9197969
• LogD (pH = 7.4): 1.135847
• Log P: 1.1394315
• 摩尔折射率: 84.4439 cm^3
• 极化性: 32.683918 Å^3
• 极化表面积: 71.53 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: 1.92
• LOG S: -3.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5