4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 336473
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2OC3(CCN(CC3)CCCc3ccccc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C30H38N4O2/c1-23-21-24(2)34(32-23)27-12-10-26(11-13-27)29(35)31-22-28-14-15-30(36-28)16-19-33(20-17-30)18-6-9-25-7-4-3-5-8-25/h3-5,7-8,10-13,21,28H,6,9,14-20,22H2,1-2H3,(H,31,35)
• InChIKey: JKAZHLSNNMRCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3769045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88145
• LogD (pH = 7.4): 2.087579
• Log P: 4.291179
• Molar Refractivity: 145.7 cm^3
• Polarizability: 56.158035 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -8.39
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8