methyl (2S,4S)-1-methyl-4-(1-phenyl-1H-1,2,3-triazole-5-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 843944
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C16H19N5O3/c1-20-10-11(8-13(20)16(23)24-2)18-15(22)14-9-17-19-21(14)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,18,22)/t11-,13-/m0/s1
• InChIKey: NXSVWYUOQFHHKY-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.360394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13012598
• LogD (pH = 7.4): 0.46859908
• Log P: 0.475186
• 摩尔折射率: 87.814 cm^3
• 极化性: 33.85134 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.72
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5