7-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 505411
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C16H22N4O2/c1-2-3-11-8-20(9-12(11)17)16(22)10-4-5-13-14(6-10)19-15(21)7-18-13/h4-6,11-12,18H,2-3,7-9,17H2,1H3,(H,19,21)/t11-,12-/m0/s1
• InChIKey: USFAGLCPURODCY-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867067
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.777204
• LogD (pH = 7.4): -1.779174
• Log P: 0.20273471
• Molar Refractivity: 87.5623 cm^3
• Polarizability: 32.14971 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.09
• LOG S: -2.79
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3