1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 550814
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N5O2/c1-13-6-7-15-14(12-13)18(25-24-15)19(27)26-10-8-21(9-11-26)20(28)22-16-4-2-3-5-17(16)23-21/h2-5,13,23H,6-12H2,1H3,(H,22,28)(H,24,25)
• InChIKey: DHEHAELNOXWMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.254257
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5583088
• LogD (pH = 7.4): 1.5583986
• Log P: 1.5584598
• Molar Refractivity: 110.1602 cm^3
• Polarizability: 39.84174 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.5
• LOG S: -3.25
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1