methyl (2S,4S)-1-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 591718
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: n1(nnnc1C)c1cc(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C16H20N6O3/c1-10-18-19-20-22(10)13-6-4-5-11(7-13)15(23)17-12-8-14(16(24)25-3)21(2)9-12/h4-7,12,14H,8-9H2,1-3H3,(H,17,23)/t12-,14-/m0/s1
• InChIKey: UOPCHTSCTRVRBJ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-methyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-1-methyl-4-{[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47516775
• LogD (pH = 7.4): -4.0180347E-4
• Log P: 0.0107312845
• Molar Refractivity: 92.5934 cm^3
• Polarizability: 34.76143 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.83
• LOG S: -2.42
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5