(3S,4R)-1-[2-(2-hydroxyphenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 461919
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1c(O)cccc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C20H21NO5/c1-26-15-7-4-6-13(9-15)16-11-21(12-17(16)20(24)25)19(23)10-14-5-2-3-8-18(14)22/h2-9,16-17,22H,10-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: DBENCRBJYGQGMO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2-hydroxyphenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-hydroxyphenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-hydroxyphenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0241547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5870193
• LogD (pH = 7.4): -1.0772321
• Log P: 2.0733933
• 摩尔折射率: 95.6188 cm^3
• 极化性: 36.94393 Å^3
• 极化表面积: 87.07 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: 2
• Log P: 2.11
• LOG S: -3.01
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5