methyl (2S,4R)-4-(dimethylamino)-1-{[4-hydroxy-3-(methoxycarbonyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 773838
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1cc(C(=O)OC)c(cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C(=O)OC)O)N(C)C
• InChI: InChI=1S/C17H24N2O5/c1-18(2)12-8-14(17(22)24-4)19(10-12)9-11-5-6-15(20)13(7-11)16(21)23-3/h5-7,12,14,20H,8-10H2,1-4H3/t12-,14+/m1/s1
• InChIKey: SWFLTDRXDYUZCG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-{[4-hydroxy-3-(methoxycarbonyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-{[4-hydroxy-3-(methoxycarbonyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[4-hydroxy-3-(methoxycarbonyl)benzyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.730463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0160176
• LogD (pH = 7.4): 0.65998375
• Log P: 1.7777767
• 摩尔折射率: 89.7916 cm^3
• 极化性: 35.04374 Å^3
• 极化表面积: 79.31 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: 7
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.16
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7