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

• ChemBase编号: 330954
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1nc([nH]c1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]c(n1)C)N(C)C
• InChI: InChI=1S/C13H22N4O2/c1-9-14-6-10(15-9)7-17-8-11(16(2)3)5-12(17)13(18)19-4/h6,11-12H,5,7-8H2,1-4H3,(H,14,15)/t11-,12+/m1/s1
• InChIKey: XLQPXRGQGKYJLE-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.41512
• LogD (pH = 7.4): -1.7016424
• Log P: -0.19661078
• 摩尔折射率: 72.6587 cm^3
• 极化性: 28.577795 Å^3
• 极化表面积: 61.46 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: 0.36
• LOG S: -0.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5