(3S,4R)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 414021
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C18H19NO6/c1-24-12-4-2-3-11(7-12)14-8-19(9-15(14)18(22)23)17(21)16-6-5-13(10-20)25-16/h2-7,14-15,20H,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: WYQYXLMBUQRCAC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1804504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72751355
• LogD (pH = 7.4): -2.436972
• Log P: 0.6096912
• 摩尔折射率: 88.6708 cm^3
• 极化性: 33.69361 Å^3
• 极化表面积: 100.21 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.26
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5