(2S,4R)-4-(dimethylamino)-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 616874
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C18H24N2O4/c1-12(2)11-24-15-7-5-13(6-8-15)17(21)20-10-14(19(3)4)9-16(20)18(22)23/h5-8,14,16H,1,9-11H2,2-4H3,(H,22,23)/t14-,16+/m1/s1
• InChIKey: KGGDCZXYRYHHCW-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1542802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98719406
• LogD (pH = 7.4): -0.9972883
• Log P: -0.98641366
• 摩尔折射率: 91.2533 cm^3
• 极化性: 35.17526 Å^3
• 极化表面积: 70.08 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: 0.17
• LOG S: -3.08
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6