(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 692215
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1oc(cc1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(o1)C
• InChI: InChI=1S/C19H23NO5/c1-12-7-8-13(25-12)9-20-10-15(16(11-20)19(21)22)14-5-4-6-17(23-2)18(14)24-3/h4-8,15-16H,9-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: XAXHGTLPCBKVRV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(5-methyl-2-furyl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.565024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58974534
• LogD (pH = 7.4): -0.5935202
• Log P: -0.5871226
• 摩尔折射率: 93.2612 cm^3
• 极化性: 35.968616 Å^3
• 极化表面积: 72.14 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.86
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 6