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

• ChemBase ID: 628540
• Molecular Formular: C10H15N5O3
• Molecular Mass: 253.2578
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.298104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6084092
• LogD (pH = 7.4): -2.2519286
• Log P: -1.5201118
• Molar Refractivity: 63.5565 cm^3
• Polarizability: 23.707033 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -2.31
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4