2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 379879
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: N1(C(=O)c2ncc[nH]2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1[nH]ccn1
• InChI: InChI=1S/C18H24N6O2/c25-15-2-5-18(11-23(15)9-3-14-10-19-13-22-14)4-1-8-24(12-18)17(26)16-20-6-7-21-16/h6-7,10,13H,1-5,8-9,11-12H2,(H,19,22)(H,20,21)
• InChIKey: WWABUWQJCCBDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.824494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2960744
• LogD (pH = 7.4): -0.55835336
• Log P: -0.50474834
• Molar Refractivity: 96.1145 cm^3
• Polarizability: 36.453762 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.77
• LOG S: -2.45
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4