methyl (2S,4S)-4-(1H-imidazole-5-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 503937
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)[nH]cnc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnc[nH]1
• InChI: InChI=1S/C11H16N4O3/c1-15-5-7(3-9(15)11(17)18-2)14-10(16)8-4-12-6-13-8/h4,6-7,9H,3,5H2,1-2H3,(H,12,13)(H,14,16)/t7-,9-/m0/s1
• InChIKey: TXHHTLCFNHBLEI-CBAPKCEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.484632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9131925
• LogD (pH = 7.4): -1.3627526
• Log P: -1.3482267
• 摩尔折射率: 64.0501 cm^3
• 极化性: 24.52987 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.49
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4