(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 580589
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OC)O)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H21NO4/c1-24-18-8-7-13(9-17(18)21)10-20-11-15(16(12-20)19(22)23)14-5-3-2-4-6-14/h2-9,15-16,21H,10-12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: AWPUQXBNKFPOFL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-hydroxy-4-methoxybenzyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1529288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.00496918
• LogD (pH = 7.4): -0.0015224289
• Log P: 0.005849805
• 摩尔折射率: 91.2383 cm^3
• 极化性: 35.399277 Å^3
• 极化表面积: 70.0 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: 2.03
• LOG S: -5.39
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5