2-(3-methylbutyl)-8-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 597791
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2c[nH]c(=O)[nH]2)CCC1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)5-9-21-11-18(7-4-15(21)23)6-3-8-22(12-18)16(24)14-10-19-17(25)20-14/h10,13H,3-9,11-12H2,1-2H3,(H2,19,20,25)
• InChIKey: MDGHPNYBVTWRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5514328
• LogD (pH = 7.4): 0.5440118
• Log P: 0.55152977
• Molar Refractivity: 94.6958 cm^3
• Polarizability: 36.25965 Å^3
• Polar Surface Area: 81.75 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: 2.28
• LOG S: -3.69
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4