methyl (2S,4S)-1-methyl-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxylate

• ChemBase编号: 856267
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1([nH]c2c(c1)scc2)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)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C14H17N3O3S/c1-17-7-8(5-11(17)14(19)20-2)15-13(18)10-6-12-9(16-10)3-4-21-12/h3-4,6,8,11,16H,5,7H2,1-2H3,(H,15,18)/t8-,11-/m0/s1
• InChIKey: NVENBDCBZJOEQA-KWQFWETISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-[(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.846062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29564512
• LogD (pH = 7.4): 0.74400896
• Log P: 0.75555336
• 摩尔折射率: 79.0717 cm^3
• 极化性: 31.49724 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 1.84
• LOG S: -3.01
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4