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

• ChemBase ID: 845016
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cc1cnccc1)Cc1nc[nH]c1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)Cc1cccnc1)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)23-19(27)17-7-15(10-25(17)11-16-9-21-12-22-16)24-18(26)6-14-4-3-5-20-8-14/h3-5,8-9,12-13,15,17H,6-7,10-11H2,1-2H3,(H,21,22)(H,23,27)(H,24,26)/t15-,17+/m1/s1
• InChIKey: FTOKHLSYDRSFPT-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90289
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4939789
• LogD (pH = 7.4): -0.69003844
• Log P: -0.65556747
• Molar Refractivity: 101.2747 cm^3
• Polarizability: 39.32067 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: -2.07
• LOG S: -0.14
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7