7-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 484636
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H22N4O3/c22-13-8-17(16(24)19-13)6-7-21(10-17)15(23)12-9-18-20-14(12)11-4-2-1-3-5-11/h9,11H,1-8,10H2,(H,18,20)(H,19,22,24)
• InChIKey: KWGSUYRYKSIHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.076011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6899754
• LogD (pH = 7.4): 0.68919057
• Log P: 0.6900967
• Molar Refractivity: 87.5496 cm^3
• Polarizability: 33.009914 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.19
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2