methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 544487
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1c1ncc[nH]1)N(C)C
• InChI: InChI=1S/C18H22N4O3/c1-21(2)12-10-15(18(24)25-3)22(11-12)17(23)14-7-5-4-6-13(14)16-19-8-9-20-16/h4-9,12,15H,10-11H2,1-3H3,(H,19,20)/t12-,15+/m1/s1
• InChIKey: RXCQOZZZLLHHFZ-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.353723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1731448
• LogD (pH = 7.4): 0.1465774
• Log P: 0.9802185
• 摩尔折射率: 104.1709 cm^3
• 极化性: 36.545208 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.87
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5