1-(2-amino-9H-purin-6-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 692261
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Nc1nc(N2CCC3(CC2)Nc2ccccc2NC3=O)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H18N8O/c18-16-22-13-12(19-9-20-13)14(23-16)25-7-5-17(6-8-25)15(26)21-10-3-1-2-4-11(10)24-17/h1-4,9,24H,5-8H2,(H,21,26)(H3,18,19,20,22,23)
• InChIKey: SQCRRKPYFJEYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-9H-purin-6-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2-amino-9H-purin-6-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2-amino-9H-purin-6-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705601
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.7053343
• LogD (pH = 7.4): 0.7037276
• Log P: 0.7056643
• Molar Refractivity: 101.0324 cm^3
• Polarizability: 36.02136 Å^3
• Polar Surface Area: 124.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.56
• LOG S: -3.09
• Polar Surface Area: 124.85 Å^2
• Rotatable Bonds: 1