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

• ChemBase编号: 628540
• 分子式: C10H15N5O3
• 平均质量: 253.2578
• 单一同位素质量: 253.11748937
• SMILES: c1(ncn[nH]1)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)c1ncn[nH]1
• InChI: InChI=1S/C10H15N5O3/c1-15-4-6(3-7(15)10(17)18-2)13-9(16)8-11-5-12-14-8/h5-7H,3-4H2,1-2H3,(H,13,16)(H,11,12,14)/t6-,7-/m0/s1
• InChIKey: CHUNRTUPXWOHSQ-BQBZGAKWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.298104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6084092
• LogD (pH = 7.4): -2.2519286
• Log P: -1.5201118
• 摩尔折射率: 63.5565 cm^3
• 极化性: 23.707033 Å^3
• 极化表面积: 100.21 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.31
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4