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

• ChemBase ID: 851611
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](N)[C@H](CC)C)CC2
• Canonical SMILES: CC[C@@H]([C@H](C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N)C
• InChI: InChI=1S/C18H26N4O2/c1-3-12(2)15(19)16(23)22-10-8-18(9-11-22)17(24)20-13-6-4-5-7-14(13)21-18/h4-7,12,15,21H,3,8-11,19H2,1-2H3,(H,20,24)/t12-,15+/m0/s1
• InChIKey: IHYDYTYCTLCIHG-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973744
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.871695
• LogD (pH = 7.4): -0.28389385
• Log P: 0.8436092
• Molar Refractivity: 95.768 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