9-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

• ChemBase ID: 693499
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(C2(C1)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C27H32N4O3/c1-20-24(26(33)31(28(20)2)22-9-5-4-6-10-22)17-29-18-25(32)30(27(19-29)15-7-8-16-27)21-11-13-23(34-3)14-12-21/h4-6,9-14H,7-8,15-19H2,1-3H3
• InChIKey: ASTFMQMDVQZLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• IUPAC Traditional name: 9-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• Synonyms: 9-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.489813
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3472391
• LogD (pH = 7.4): 2.646972
• Log P: 2.7681234
• Molar Refractivity: 132.5502 cm^3
• Polarizability: 50.84488 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -3.22
• Polar Surface Area: 59.71 Å^2
• Rotatable Bonds: 4