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

• ChemBase编号: 577630
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1oc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H23NO4/c1-3-13-8-9-14(24-13)10-20-11-16(17(12-20)19(21)22)15-6-4-5-7-18(15)23-2/h4-9,16-17H,3,10-12H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: GGRSYKFWAJCRCG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6019812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08910687
• LogD (pH = 7.4): 0.088777594
• Log P: 0.092064925
• 摩尔折射率: 91.322 cm^3
• 极化性: 35.270504 Å^3
• 极化表面积: 62.91 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: 1
• Log P: 3.13
• LOG S: -6.34
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6