1-cyclooctyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 546219
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C1CCCCCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCCCCCC1
• InChI: InChI=1S/C20H29N3O/c24-19-20(22-18-11-7-6-10-17(18)21-19)12-14-23(15-13-20)16-8-4-2-1-3-5-9-16/h6-7,10-11,16,22H,1-5,8-9,12-15H2,(H,21,24)
• InChIKey: PWTIMVRGXMECKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclooctyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-cyclooctyl-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-cyclooctyl-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13105083
• LogD (pH = 7.4): 0.7826656
• Log P: 3.3284245
• Molar Refractivity: 100.2628 cm^3
• Polarizability: 37.792595 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.49
• LOG S: -5.42
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1