(2S,4S)-4-amino-N-methyl-1-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase ID: 704491
• Molecular Formular: C15H19N7O3
• Molecular Mass: 345.35646
• Monoisotopic Mass: 345.1549375
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)COc1ccc(n2nnnc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)COc1ccc(cc1)n1cnnn1)N
• InChI: InChI=1S/C15H19N7O3/c1-17-15(24)13-6-10(16)7-21(13)14(23)8-25-12-4-2-11(3-5-12)22-9-18-19-20-22/h2-5,9-10,13H,6-8,16H2,1H3,(H,17,24)/t10-,13-/m0/s1
• InChIKey: KYLUBOKLSAUENZ-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353817
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.710421
• LogD (pH = 7.4): -3.5085983
• Log P: -1.7707171
• Molar Refractivity: 90.2215 cm^3
• Polarizability: 34.351906 Å^3
• Polar Surface Area: 128.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.76
• LOG S: -1.52
• Polar Surface Area: 128.26 Å^2
• Rotatable Bonds: 5