(2S,4S)-4-amino-1-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 843030
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCc1oc(c2sccc2)cc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C16H18N2O4S/c17-10-8-12(16(20)21)18(9-10)15(19)6-4-11-3-5-13(22-11)14-2-1-7-23-14/h1-3,5,7,10,12H,4,6,8-9,17H2,(H,20,21)/t10-,12-/m0/s1
• InChIKey: PMIFJTOZYWPEKI-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{3-[5-(2-thienyl)-2-furyl]propanoyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.980337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4871696
• LogD (pH = 7.4): -1.4808307
• Log P: -1.4784613
• 摩尔折射率: 84.377 cm^3
• 极化性: 34.093475 Å^3
• 极化表面积: 96.77 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: 2
• Log P: 1.43
• LOG S: -2.86
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5