6-(4-methoxyphenyl)-9-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6,9-diazaspiro[4.5]decan-7-one

• ChemBase ID: 317119
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(C(=O)N2CC(=O)N(C3(C2)CCCC3)c2ccc(cc2)OC)[nH]nc(c1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C23H30N4O3/c1-16(2)12-17-13-20(25-24-17)22(29)26-14-21(28)27(23(15-26)10-4-5-11-23)18-6-8-19(30-3)9-7-18/h6-9,13,16H,4-5,10-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: VKUHKVDQYQAVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-9-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6,9-diazaspiro[4.5]decan-7-one
• IUPAC Traditional name: 6-(4-methoxyphenyl)-9-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one
• Synonyms: 9-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.742225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7844048
• LogD (pH = 7.4): 2.7826192
• Log P: 2.7845428
• Molar Refractivity: 115.1375 cm^3
• Polarizability: 43.857628 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -5.11
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3