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

• ChemBase ID: 589084
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2OC3(CCN(C(=O)c4ccncc4)CC3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C27H31N5O3/c1-19-17-20(2)32(30-19)23-5-3-21(4-6-23)25(33)29-18-24-7-10-27(35-24)11-15-31(16-12-27)26(34)22-8-13-28-14-9-22/h3-6,8-9,13-14,17,24H,7,10-12,15-16,18H2,1-2H3,(H,29,33)
• InChIKey: RUEWIBLRGNGCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.376904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6926875
• LogD (pH = 7.4): 1.6968195
• Log P: 1.6968724
• Molar Refractivity: 134.5162 cm^3
• Polarizability: 51.10341 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.25
• LOG S: -7.78
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5