1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 720258
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C22H25N5O/c1-14-7-8-18-20(15(14)2)25-19(23-18)13-27-11-9-22(10-12-27)21(28)24-16-5-3-4-6-17(16)26-22/h3-8,26H,9-13H2,1-2H3,(H,23,25)(H,24,28)
• InChIKey: SSSJEHNNFFHWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.022784
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2385092
• LogD (pH = 7.4): 2.5976198
• Log P: 2.7507572
• Molar Refractivity: 112.9791 cm^3
• Polarizability: 43.075264 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.61
• LOG S: -5.02
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2