(2S,4R)-1-(1H-imidazol-2-ylmethyl)-N-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 835294
• Molecular Formular: C15H23N9O2
• Molecular Mass: 361.40222
• Monoisotopic Mass: 361.19747102
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cn1nnnc1)Cc1ncc[nH]1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)Cn1cnnn1)C
• InChI: InChI=1S/C15H23N9O2/c1-10(2)19-15(26)12-5-11(6-23(12)7-13-16-3-4-17-13)20-14(25)8-24-9-18-21-22-24/h3-4,9-12H,5-8H2,1-2H3,(H,16,17)(H,19,26)(H,20,25)/t11-,12+/m1/s1
• InChIKey: RCBGDYJFCUNFIR-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1H-imidazol-2-ylmethyl)-N-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1H-imidazol-2-ylmethyl)-N-isopropyl-4-[2-(1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1H-imidazol-2-ylmethyl)-N-isopropyl-4-[(1H-tetrazol-1-ylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612346
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.893594
• LogD (pH = 7.4): -2.2533863
• Log P: -2.2264996
• Molar Refractivity: 105.5344 cm^3
• Polarizability: 35.39308 Å^3
• Polar Surface Area: 133.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -2.01
• LOG S: -1.43
• Polar Surface Area: 133.72 Å^2
• Rotatable Bonds: 7