methyl (2S,4S)-4-(5-chlorothiophene-2-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 407233
• 分子式: C12H15ClN2O3S
• 平均质量: 302.7771
• 单一同位素质量: 302.04919103
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2sc(cc2)Cl)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C12H15ClN2O3S/c1-15-6-7(5-8(15)12(17)18-2)14-11(16)9-3-4-10(13)19-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)/t7-,8-/m0/s1
• InChIKey: XBQUMRQZLGXHCL-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(5-chlorothiophene-2-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chlorothiophene-2-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(5-chloro-2-thienyl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.733578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3317231
• LogD (pH = 7.4): 1.5299487
• Log P: 1.5331643
• 摩尔折射率: 72.0724 cm^3
• 极化性: 28.355797 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4