methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 470091
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2sccc2)C1)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C20H24N2O3S/c1-25-20(24)17-13-16(21-19(23)18-10-6-12-26-18)14-22(17)11-5-9-15-7-3-2-4-8-15/h2-4,6-8,10,12,16-17H,5,9,11,13-14H2,1H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: KFKMOUPAMLMBNA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3-phenylpropyl)-4-[(2-thienylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.249913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5427482
• LogD (pH = 7.4): 3.2006905
• Log P: 3.2208266
• 摩尔折射率: 102.0763 cm^3
• 极化性: 39.494164 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7