(2S,4R)-4-(dimethylamino)-1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 560899
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1oc(cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C20H26N2O4/c1-4-25-16-7-5-14(6-8-16)19-10-9-17(26-19)13-22-12-15(21(2)3)11-18(22)20(23)24/h5-10,15,18H,4,11-13H2,1-3H3,(H,23,24)/t15-,18+/m1/s1
• InChIKey: NRKYAFXURHALIS-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-{[5-(4-ethoxyphenyl)-2-furyl]methyl}-L-proline

理论计算性质

JChem

• Acid pKa: 4.7746477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39690098
• LogD (pH = 7.4): -0.33361876
• Log P: -0.33343393
• 摩尔折射率: 99.6327 cm^3
• 极化性: 40.06349 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.13
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7