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

• ChemBase编号: 365739
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1sccc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)NCc1cccs1
• InChI: InChI=1S/C18H19FN2O3S/c19-13-5-3-12(4-6-13)15-9-21(10-16(15)18(23)24)11-17(22)20-8-14-2-1-7-25-14/h1-7,15-16H,8-11H2,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: LLTSCPPRIHUZAL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.802083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45154443
• LogD (pH = 7.4): -0.6356873
• Log P: -0.45347893
• 摩尔折射率: 92.704 cm^3
• 极化性: 35.55892 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.91
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6