2-[2-(1H-imidazol-4-yl)ethyl]-8-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 760099
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: n1(ncc(c1)CN1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)C(C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H32N6O/c1-17(2)27-13-18(10-24-27)12-25-8-3-6-21(14-25)7-4-20(28)26(15-21)9-5-19-11-22-16-23-19/h10-11,13,16-17H,3-9,12,14-15H2,1-2H3,(H,22,23)
• InChIKey: IDLHDGUKDYWKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(1-isopropylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2885494
• LogD (pH = 7.4): 0.2214489
• Log P: 1.0808241
• Molar Refractivity: 121.4242 cm^3
• Polarizability: 42.36242 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.62
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6