(3S,4R)-4-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 738013
• 分子式: C20H20FNO3S
• 平均质量: 373.4411032
• 单一同位素质量: 373.11479273
• SMILES: N1(C(=O)c2scc3c2CCCC3)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H20FNO3S/c21-14-6-3-5-12(8-14)16-9-22(10-17(16)20(24)25)19(23)18-15-7-2-1-4-13(15)11-26-18/h3,5-6,8,11,16-17H,1-2,4,7,9-10H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: IPLRAHUSNZXTGK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6282916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1367939
• LogD (pH = 7.4): 1.3597785
• Log P: 4.062302
• 摩尔折射率: 97.7118 cm^3
• 极化性: 36.62436 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.32
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3