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

• ChemBase编号: 315735
• 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)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C21H23NO5/c1-27-17-4-2-3-16(10-17)18-11-22(12-19(18)21(25)26)20(24)9-14-5-7-15(13-23)8-6-14/h2-8,10,18-19,23H,9,11-13H2,1H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: JDVORXDOFSLRHV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.176334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26849997
• LogD (pH = 7.4): -1.4398105
• Log P: 1.6096088
• 摩尔折射率: 100.4538 cm^3
• 极化性: 38.789444 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