(2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 644516
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CSc1ncccc1)Cc1nc[nH]c1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)CSc1ccccn1
• InChI: InChI=1S/C17H22N6O2S/c1-18-17(25)14-6-12(8-23(14)9-13-7-19-11-21-13)22-15(24)10-26-16-4-2-3-5-20-16/h2-5,7,11-12,14H,6,8-10H2,1H3,(H,18,25)(H,19,21)(H,22,24)/t12-,14+/m1/s1
• InChIKey: ZDNVQZXPGZODPL-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-{[(pyridin-2-ylthio)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.900496
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.372802
• LogD (pH = 7.4): -0.70703834
• Log P: -0.67737466
• Molar Refractivity: 100.1043 cm^3
• Polarizability: 38.71657 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.85
• LOG S: -1.66
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7