4'-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 696654
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C21H23N5O/c1-15-6-7-19-23-16(13-25(19)12-15)14-26-18-5-3-2-4-17(18)24-21(20(26)27)8-10-22-11-9-21/h2-7,12-13,22,24H,8-11,14H2,1H3
• InChIKey: DIAFPZGGECDNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.876436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7045896
• LogD (pH = 7.4): -1.11062
• Log P: 1.2267047
• Molar Refractivity: 106.8778 cm^3
• Polarizability: 39.934937 Å^3
• Polar Surface Area: 61.67 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: 2.38
• LOG S: -3.87
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 2