(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 739878
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c(oc(c1)C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H21NO5/c1-11-8-14(12(2)25-11)18(21)20-9-15(16(10-20)19(22)23)13-6-4-5-7-17(13)24-3/h4-8,15-16H,9-10H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: SOVLHWDKLMIDTF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4286494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83095026
• LogD (pH = 7.4): -0.929592
• Log P: 1.9361614
• 摩尔折射率: 92.3993 cm^3
• 极化性: 34.71579 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4