1-[(2R)-2-amino-4-methylpentanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 564838
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@@H](CC(C)C)N)CC2
• Canonical SMILES: CC(C[C@H](C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)11-13(19)16(23)22-9-7-18(8-10-22)17(24)20-14-5-3-4-6-15(14)21-18/h3-6,12-13,21H,7-11,19H2,1-2H3,(H,20,24)/t13-/m1/s1
• InChIKey: ZHJIRTYYBLFPHH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-2-amino-4-methylpentanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(2R)-2-amino-4-methylpentanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-D-leucyl-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9737425
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9096984
• LogD (pH = 7.4): -0.29450282
• Log P: 0.7656555
• Molar Refractivity: 95.845 cm^3
• Polarizability: 36.04391 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: 1.73
• LOG S: -3.09
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3