(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 680845
• 分子式: C18H18FNO4S
• 平均质量: 363.4032232
• 单一同位素质量: 363.09405728
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FNO4S/c1-24-10-13-6-7-16(25-13)17(21)20-8-14(15(9-20)18(22)23)11-2-4-12(19)5-3-11/h2-7,14-15H,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: INYVERAJESYTGF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.285013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3796798
• LogD (pH = 7.4): -0.35559025
• Log P: 2.618264
• 摩尔折射率: 91.5808 cm^3
• 极化性: 34.580494 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.59
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5