(3S,4R)-4-phenyl-1-{2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 728525
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NCc1sccc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(NCc1cccs1)CCN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c22-18(20-11-15-7-4-10-25-15)8-9-21-12-16(17(13-21)19(23)24)14-5-2-1-3-6-14/h1-7,10,16-17H,8-9,11-13H2,(H,20,22)(H,23,24)/t16-,17+/m0/s1
• InChIKey: DHCWIEVRKOPOOS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-{2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-{2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{3-oxo-3-[(2-thienylmethyl)amino]propyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4167414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4909101
• LogD (pH = 7.4): -0.4895622
• Log P: -0.48865783
• 摩尔折射率: 97.187 cm^3
• 极化性: 37.67613 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 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: -3.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7