methyl (2S,4R)-1-methyl-4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 385690
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1c(nnn1C)c1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C16H20N6O3/c1-21-9-12(8-13(21)16(24)25-3)17-15(23)11-6-4-10(5-7-11)14-18-20-22(2)19-14/h4-7,12-13H,8-9H2,1-3H3,(H,17,23)/t12-,13+/m1/s1
• InChIKey: FTXWKXCQGMIAFV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.333339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4929341
• LogD (pH = 7.4): 0.9373576
• Log P: 0.9473453
• 摩尔折射率: 113.796 cm^3
• 极化性: 34.761932 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.37
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5