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

• ChemBase ID: 503937
• Molecular Formular: C11H16N4O3
• Molecular Mass: 252.26974
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(1H-imidazole-5-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(3H-imidazole-4-amido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-[(1H-imidazol-5-ylcarbonyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.484632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9131925
• LogD (pH = 7.4): -1.3627526
• Log P: -1.3482267
• Molar Refractivity: 64.0501 cm^3
• Polarizability: 24.52987 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -2.49
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4