N-ethyl-2-[1-(2-methylbutyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]propanamide

• ChemBase ID: 454410
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)CC(CC)C)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1c2ccccc2NC2(C1=O)CCN(CC2)CC(CC)C)C
• InChI: InChI=1S/C22H34N4O2/c1-5-16(3)15-25-13-11-22(12-14-25)21(28)26(17(4)20(27)23-6-2)19-10-8-7-9-18(19)24-22/h7-10,16-17,24H,5-6,11-15H2,1-4H3,(H,23,27)
• InChIKey: DZJZLEQTEHVITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[1-(2-methylbutyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]propanamide
• IUPAC Traditional name: N-ethyl-2-[1-(2-methylbutyl)-3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl]propanamide
• Synonyms: N-ethyl-2-[1-(2-methylbutyl)-3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3384285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3638989
• LogD (pH = 7.4): -0.05524174
• Log P: 2.0132434
• Molar Refractivity: 113.5537 cm^3
• Polarizability: 43.405327 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -4.36
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6