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

• ChemBase ID: 482684
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)CCC(C)C)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1c2ccccc2NC2(C1=O)CCN(CC2)CCC(C)C)C
• InChI: InChI=1S/C22H34N4O2/c1-5-23-20(27)17(4)26-19-9-7-6-8-18(19)24-22(21(26)28)11-14-25(15-12-22)13-10-16(2)3/h6-9,16-17,24H,5,10-15H2,1-4H3,(H,23,27)
• InChIKey: ZMWJOAAEKQAKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.409678
• LogD (pH = 7.4): -0.021094436
• Log P: 1.9352897
• Molar Refractivity: 113.6307 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