(3S,4R)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 523328
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1ccc(cc1)CO)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H23NO5/c1-27-19-5-3-2-4-16(19)17-11-22(12-18(17)21(25)26)20(24)10-14-6-8-15(13-23)9-7-14/h2-9,17-18,23H,10-13H2,1H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: SGPXEQWFXPGNFU-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.177473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2695805
• LogD (pH = 7.4): -1.4390485
• Log P: 1.6096088
• 摩尔折射率: 100.4538 cm^3
• 极化性: 38.789597 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.31
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6