7-methyl-2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 840071
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)12-9-13(18-17-12)14(21)20-8-6-16(10-20)5-4-7-19(3)15(16)22/h9,11H,4-8,10H2,1-3H3,(H,17,18)
• InChIKey: ZQSUHICGFNDOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(5-isopropyl-2H-pyrazole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.721897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82209814
• LogD (pH = 7.4): 0.8202093
• Log P: 0.8222247
• Molar Refractivity: 84.9005 cm^3
• Polarizability: 31.777983 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -3.7
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1