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

• ChemBase ID: 325608
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1n(c(nc1)C)C)CC2)CC1CCC1
• Canonical SMILES: O=C1N(CC2CCC2)c2ccccc2NC21CCN(CC2)Cc1cnc(n1C)C
• InChI: InChI=1S/C23H31N5O/c1-17-24-14-19(26(17)2)16-27-12-10-23(11-13-27)22(29)28(15-18-6-5-7-18)21-9-4-3-8-20(21)25-23/h3-4,8-9,14,18,25H,5-7,10-13,15-16H2,1-2H3
• InChIKey: GJMIACRMERLQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(cyclobutylmethyl)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-(cyclobutylmethyl)-1-[(2,3-dimethylimidazol-4-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-(cyclobutylmethyl)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.910307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74907434
• LogD (pH = 7.4): 1.0910791
• Log P: 1.6019737
• Molar Refractivity: 116.4878 cm^3
• Polarizability: 44.033558 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.95
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4