(2S,4S)-4-amino-N,N-diethyl-1-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 525153
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)nc2c([nH]c1=O)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1nc2ccccc2[nH]c1=O)N)CC
• InChI: InChI=1S/C18H23N5O3/c1-3-22(4-2)17(25)14-9-11(19)10-23(14)18(26)15-16(24)21-13-8-6-5-7-12(13)20-15/h5-8,11,14H,3-4,9-10,19H2,1-2H3,(H,21,24)/t11-,14-/m0/s1
• InChIKey: MFZNAAMMUAPMHZ-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(3-oxo-4H-quinoxaline-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.004317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.915424
• LogD (pH = 7.4): -1.7131674
• Log P: -0.07247827
• Molar Refractivity: 99.8242 cm^3
• Polarizability: 36.85261 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -2.31
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 4