methyl (2S,4S)-1-methyl-4-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 406421
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(nnnc1C)c1ccc(CC(=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)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H22N6O3/c1-11-19-20-21-23(11)14-6-4-12(5-7-14)8-16(24)18-13-9-15(17(25)26-3)22(2)10-13/h4-7,13,15H,8-10H2,1-3H3,(H,18,24)/t13-,15-/m0/s1
• InChIKey: FUNUXRZRBYSLSB-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.169043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6378392
• LogD (pH = 7.4): -0.026553882
• Log P: -0.009103334
• 摩尔折射率: 96.6448 cm^3
• 极化性: 36.801125 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.24
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6