2-(acetamidomethyl)-N-(quinolin-8-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 785641
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1c2ncccc2ccc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C21H26N4O3/c1-15(26)23-14-17-7-8-21(28-17)9-12-25(13-10-21)20(27)24-18-6-2-4-16-5-3-11-22-19(16)18/h2-6,11,17H,7-10,12-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: IOTSYWQAFOGLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetamidomethyl)-N-(quinolin-8-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-(acetamidomethyl)-N-(quinolin-8-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-[(acetylamino)methyl]-N-quinolin-8-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85164064
• LogD (pH = 7.4): 0.85474205
• Log P: 0.85479957
• Molar Refractivity: 106.2823 cm^3
• Polarizability: 41.817528 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.98
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3