(2S,4S)-4-amino-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 857647
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)Cc1ccc(s1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H18N2O2S/c17-12-8-14(16(19)20)18(9-12)10-13-6-7-15(21-13)11-4-2-1-3-5-11/h1-7,12,14H,8-10,17H2,(H,19,20)/t12-,14-/m0/s1
• InChIKey: IIPUTSGNNSQSKJ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[(5-phenyl-2-thienyl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.6694524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54778343
• LogD (pH = 7.4): 0.023010347
• Log P: 0.0273041
• 摩尔折射率: 82.7572 cm^3
• 极化性: 33.814205 Å^3
• 极化表面积: 66.56 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: 2.07
• LOG S: -5.24
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4