4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 606013
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c1-23-11-12-24(15-20(23)8-7-19(26)22-10-9-20)14-18-13-21-16-25(18)17-5-3-2-4-6-17/h13,16-17H,2-12,14-15H2,1H3,(H,22,26)
• InChIKey: SJEGOGYTZALNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(3-cyclohexylimidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6037529
• LogD (pH = 7.4): -0.6704074
• Log P: 0.87860113
• Molar Refractivity: 104.1081 cm^3
• Polarizability: 40.439972 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -3.01
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3