methyl (2S,4S)-1-methyl-4-(2-methyl-1H-1,3-benzodiazole-4-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 622513
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12c(C(=O)N[C@H]3C[C@H](N(C3)C)C(=O)OC)cccc2[nH]c(n1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C16H20N4O3/c1-9-17-12-6-4-5-11(14(12)18-9)15(21)19-10-7-13(16(22)23-3)20(2)8-10/h4-6,10,13H,7-8H2,1-3H3,(H,17,18)(H,19,21)/t10-,13-/m0/s1
• InChIKey: IFMPYCAGDMHRFW-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(2-methyl-1H-1,3-benzodiazole-4-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(2-methyl-1H-1,3-benzodiazole-4-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(2-methyl-1H-benzimidazol-4-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.5298605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47583953
• LogD (pH = 7.4): 0.24311374
• Log P: 0.25956511
• 摩尔折射率: 84.569 cm^3
• 极化性: 33.704823 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.79
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4