8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 332434
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC3(N(C(=O)CC3)OC)CC2)ccc1
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-15-13-16(2)24(22-15)18-6-4-5-17(14-18)20(27)23-11-9-21(10-12-23)8-7-19(26)25(21)28-3/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: ZXVJUQDYBRSDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2422494
• LogD (pH = 7.4): 1.2435467
• Log P: 1.2435633
• Molar Refractivity: 106.8901 cm^3
• Polarizability: 40.789192 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -2.61
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3