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

• ChemBase编号: 443838
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-25-15-5-3-4-12(17(15)26-2)13-8-20(9-14(13)19(23)24)18(22)16-7-6-11(10-21)27-16/h3-7,13-14,21H,8-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: HSAMYNWXEOTNSI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.95667565
• LogD (pH = 7.4): -2.6435869
• Log P: 0.45201996
• 摩尔折射率: 95.134 cm^3
• 极化性: 36.24663 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.10529
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 0.45
• LOG S: -2.32
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2