(2S,4R)-4-amino-1-[2-(1H-imidazol-2-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 332575
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C18H23N5O2/c1-11(2)22-17(24)15-9-12(19)10-23(15)18(25)14-6-4-3-5-13(14)16-20-7-8-21-16/h3-8,11-12,15H,9-10,19H2,1-2H3,(H,20,21)(H,22,24)/t12-,15+/m1/s1
• InChIKey: LUKDSBVTIUOYFQ-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(1H-imidazol-2-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(1H-imidazol-2-yl)benzoyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[2-(1H-imidazol-2-yl)benzoyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2962298
• LogD (pH = 7.4): -1.547688
• Log P: 0.20881255
• Molar Refractivity: 105.2188 cm^3
• Polarizability: 36.983875 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.75
• LOG S: -1.5
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4