1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 372244
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCn1c(CN2CCC3(CC2)Nc2ccccc2NC3=O)nc2c1cccc2
• InChI: InChI=1S/C22H25N5O/c1-2-27-19-10-6-5-9-18(19)23-20(27)15-26-13-11-22(12-14-26)21(28)24-16-7-3-4-8-17(16)25-22/h3-10,25H,2,11-15H2,1H3,(H,24,28)
• InChIKey: ZJTKJRWIYJFXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5275645
• LogD (pH = 7.4): 2.0591893
• Log P: 2.3043983
• Molar Refractivity: 112.542 cm^3
• Polarizability: 43.153374 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -5.14
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3