(2S,4S)-4-amino-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 848095
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C14H18N2O4S/c1-20-10-3-2-4-11(6-10)21-8-13(17)16-7-9(15)5-12(16)14(18)19/h2-4,6,9,12H,5,7-8,15H2,1H3,(H,18,19)/t9-,12-/m0/s1
• InChIKey: FNHFHFWATDFLPC-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{[(3-methoxyphenyl)thio]acetyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.1267989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1721067
• LogD (pH = 7.4): -2.1748388
• Log P: -2.1711833
• 摩尔折射率: 79.4742 cm^3
• 极化性: 31.347519 Å^3
• 极化表面积: 92.86 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: 0.6
• LOG S: -1.98
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5