1-[2-(azepan-1-yl)-2-oxoethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 663889
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(=O)N1CCCCCC1)CC2
• Canonical SMILES: O=C(N1CCCCCC1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O2/c25-18(24-11-5-1-2-6-12-24)15-23-13-9-20(10-14-23)19(26)21-16-7-3-4-8-17(16)22-20/h3-4,7-8,22H,1-2,5-6,9-15H2,(H,21,26)
• InChIKey: RLLOGMPVNSBSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-(azepan-1-yl)-2-oxoethyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[2-(1-azepanyl)-2-oxoethyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81096154
• LogD (pH = 7.4): 0.7679234
• Log P: 1.0533442
• Molar Refractivity: 104.4898 cm^3
• Polarizability: 38.997803 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.95
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2