8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 365779
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)Nc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c27-19-7-10-21(14-25(19)12-8-18-13-22-16-23-18)9-4-11-26(15-21)20(28)24-17-5-2-1-3-6-17/h1-3,5-6,13,16H,4,7-12,14-15H2,(H,22,23)(H,24,28)
• InChIKey: PMBLCZSFCMARMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.931749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50068057
• LogD (pH = 7.4): 1.2376951
• Log P: 1.2897013
• Molar Refractivity: 108.1438 cm^3
• Polarizability: 40.926315 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.88
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4