9-cyclohexanecarbonyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 546437
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1CCCCC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)C1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c26-19-6-8-21(15-25(19)11-7-18-14-22-16-23-18)9-12-24(13-10-21)20(27)17-4-2-1-3-5-17/h14,16-17H,1-13,15H2,(H,22,23)
• InChIKey: UZXPGMLCBMIVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-cyclohexanecarbonyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-cyclohexanecarbonyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(cyclohexylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5505751
• LogD (pH = 7.4): 1.2875912
• Log P: 1.3395971
• Molar Refractivity: 104.3682 cm^3
• Polarizability: 40.528572 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.45
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4