(2S,4S)-4-amino-1-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 513306
• Molecular Formular: C15H18FN7O2
• Molecular Mass: 347.3475232
• Monoisotopic Mass: 347.15060107
• SMILES: N1(C(=O)Cn2nc(nn2)c2ccc(cc2)F)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1nnc(n1)c1ccc(cc1)F)N
• InChI: InChI=1S/C15H18FN7O2/c1-18-15(25)12-6-11(17)7-22(12)13(24)8-23-20-14(19-21-23)9-2-4-10(16)5-3-9/h2-5,11-12H,6-8,17H2,1H3,(H,18,25)/t11-,12-/m0/s1
• InChIKey: XHKCHTLGXYBGJH-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.235845
• LogD (pH = 7.4): -1.902852
• Log P: -0.1575695
• Molar Refractivity: 109.618 cm^3
• Polarizability: 33.379917 Å^3
• Polar Surface Area: 119.03 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: -0.38
• LOG S: -2.72
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 4