1-(1H-1,3-benzodiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 319942
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3nc[nH]c3cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H19N5O2/c26-18(13-5-6-14-17(11-13)22-12-21-14)25-9-7-20(8-10-25)19(27)23-15-3-1-2-4-16(15)24-20/h1-6,11-12,24H,7-10H2,(H,21,22)(H,23,27)
• InChIKey: AYLNLWUDJZFRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(1H-benzimidazol-5-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723856
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.91235054
• LogD (pH = 7.4): 1.0059477
• Log P: 1.0073435
• Molar Refractivity: 103.8988 cm^3
• Polarizability: 39.000233 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: 0.59
• LOG S: -2.34
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1