(2S,4S)-N,N-diethyl-4-(3-hydroxypropanamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 317539
• Molecular Formular: C18H27N5O4
• Molecular Mass: 377.43808
• Monoisotopic Mass: 377.20630437
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CCO)C(=O)c1ncc(nc1)C
• Canonical SMILES: OCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ncc(nc1)C)C(=O)N(CC)CC
• InChI: InChI=1S/C18H27N5O4/c1-4-22(5-2)18(27)15-8-13(21-16(25)6-7-24)11-23(15)17(26)14-10-19-12(3)9-20-14/h9-10,13,15,24H,4-8,11H2,1-3H3,(H,21,25)/t13-,15-/m0/s1
• InChIKey: GPDYJQWSCKFOPG-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N,N-diethyl-4-(3-hydroxypropanamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N,N-diethyl-4-(3-hydroxypropanamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N,N-diethyl-4-[(3-hydroxypropanoyl)amino]-1-[(5-methylpyrazin-2-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.85
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: -2.82

JChem

• Molar Refractivity: 98.14 cm^3
• Polarizability: 37.65272 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.964759
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2130933
• LogD (pH = 7.4): -2.2130919
• Log P: -2.2130919