(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 634020
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H21NO5S/c1-11-7-8-16(26-11)18(21)20-9-13(14(10-20)19(22)23)12-5-4-6-15(24-2)17(12)25-3/h4-8,13-14H,9-10H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: SUOFRXCWLZYUOH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.359656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.628938
• LogD (pH = 7.4): -0.120906465
• Log P: 2.7978642
• 摩尔折射率: 97.9959 cm^3
• 极化性: 37.28992 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.02
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5