1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 770216
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)Cc1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H23N5O2/c1-14-23-17-7-6-15(12-19(17)24-14)13-20(28)27-10-8-22(9-11-27)21(29)25-16-4-2-3-5-18(16)26-22/h2-7,12,26H,8-11,13H2,1H3,(H,23,24)(H,25,29)
• InChIKey: NGEMSRXVUPYYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.499556
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3540781
• LogD (pH = 7.4): 1.0802921
• Log P: 1.1105736
• Molar Refractivity: 112.3909 cm^3
• Polarizability: 42.81553 Å^3
• Polar Surface Area: 90.12 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: 1.78
• LOG S: -3.56
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2