methyl (2S,4S)-4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 558841
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(c(nc(s1)NCC)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)OC)C)C
• InChI: InChI=1S/C14H22N4O3S/c1-5-15-14-16-8(2)11(22-14)12(19)17-9-6-10(13(20)21-4)18(3)7-9/h9-10H,5-7H2,1-4H3,(H,15,16)(H,17,19)/t9-,10-/m0/s1
• InChIKey: JMHILPGGYXRZDQ-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04150897
• LogD (pH = 7.4): 0.28255236
• Log P: 0.28668067
• 摩尔折射率: 85.2175 cm^3
• 极化性: 32.087894 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.92
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6