6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 847727
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C16H20N4O3/c1-2-3-10-7-20(8-11(10)17)16(23)9-4-5-12-13(6-9)19-15(22)14(21)18-12/h4-6,10-11H,2-3,7-8,17H2,1H3,(H,18,21)(H,19,22)/t10-,11-/m0/s1
• InChIKey: CPSPCORGCKZTHK-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.124724
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.529955
• LogD (pH = 7.4): -1.5280155
• Log P: 0.08754502
• Molar Refractivity: 87.9418 cm^3
• Polarizability: 32.238186 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.46
• LOG S: -2.42
• Polar Surface Area: 112.05 Å^2
• Rotatable Bonds: 3