4-methyl-1-{3'-oxo-4'-propyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pentane-1,2-dione

• ChemBase ID: 829119
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C(=O)CC(C)C)CC2)CCC
• Canonical SMILES: CCCN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C21H29N3O3/c1-4-11-24-17-8-6-5-7-16(17)22-21(20(24)27)9-12-23(13-10-21)19(26)18(25)14-15(2)3/h5-8,15,22H,4,9-14H2,1-3H3
• InChIKey: XQKIUMUXSPZNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-{3'-oxo-4'-propyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pentane-1,2-dione
• IUPAC Traditional name: 4-methyl-1-{3'-oxo-4'-propyl-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pentane-1,2-dione
• Synonyms: 1-(4-methyl-2-oxopentanoyl)-4'-propyl-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3316507
• LogD (pH = 7.4): 2.3316503
• Log P: 2.3316507
• Molar Refractivity: 105.8288 cm^3
• Polarizability: 40.11911 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.83
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5