(2S,4R)-4-amino-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 732472
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c1(n(nnn1)c1ccccc1)N1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)c1nnnn1c1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C15H21N7O/c1-10(2)17-14(23)13-8-11(16)9-21(13)15-18-19-20-22(15)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,16H2,1-2H3,(H,17,23)/t11-,13+/m1/s1
• InChIKey: PSTWUUIFULSGOI-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-isopropyl-1-(1-phenyl-1H-tetrazol-5-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16044
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.163383
• LogD (pH = 7.4): -1.3110735
• Log P: 0.8342381
• Molar Refractivity: 89.1274 cm^3
• Polarizability: 33.538025 Å^3
• Polar Surface Area: 101.96 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: -0.35
• LOG S: -2.51
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4