N-tert-butyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 850008
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)NC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)NC(C)(C)C
• InChI: InChI=1S/C19H31N5O2/c1-18(2,3)22-17(26)23-10-7-19(8-11-23)6-4-16(25)24(13-19)9-5-15-12-20-14-21-15/h12,14H,4-11,13H2,1-3H3,(H,20,21)(H,22,26)
• InChIKey: YQAYASRCLJQCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-tert-butyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(tert-butyl)-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6188359
• LogD (pH = 7.4): 0.11817918
• Log P: 0.17018504
• Molar Refractivity: 100.545 cm^3
• Polarizability: 38.72109 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: 1.04
• LOG S: -2.72
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4