3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 665494
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cncn1C1CCCCC1)CCNCC2
• InChI: InChI=1S/C17H25N5O2/c23-15-17(6-8-18-9-7-17)20-16(24)21(15)11-14-10-19-12-22(14)13-4-2-1-3-5-13/h10,12-13,18H,1-9,11H2,(H,20,24)
• InChIKey: MWDPUUUSLUGUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(3-cyclohexylimidazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5182495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4930956
• LogD (pH = 7.4): -2.3578997
• Log P: 0.013637159
• Molar Refractivity: 89.4948 cm^3
• Polarizability: 34.629337 Å^3
• Polar Surface Area: 79.26 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: 0.82
• LOG S: -2.32
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3