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

• ChemBase编号: 591718
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1(nnnc1C)c1cc(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C16H20N6O3/c1-10-18-19-20-22(10)13-6-4-5-11(7-13)15(23)17-12-8-14(16(24)25-3)21(2)9-12/h4-7,12,14H,8-9H2,1-3H3,(H,17,23)/t12-,14-/m0/s1
• InChIKey: UOPCHTSCTRVRBJ-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47516775
• LogD (pH = 7.4): -4.0180347E-4
• Log P: 0.0107312845
• 摩尔折射率: 92.5934 cm^3
• 极化性: 34.76143 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: 0.83
• LOG S: -2.42
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5