7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 750023
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(OC)ccc4)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-18(12-22-23-15)19(26)25-10-8-21(14-25)7-4-9-24(20(21)27)13-16-5-3-6-17(11-16)28-2/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: HYWFJKFEQSQMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methoxybenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2253015
• LogD (pH = 7.4): 1.2254806
• Log P: 1.2255033
• Molar Refractivity: 106.8974 cm^3
• Polarizability: 40.19295 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -3.36
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3