N-[4-(methylsulfanyl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 700287
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H23N3O2S/c1-27-17-6-4-16(5-7-17)23-19(25)18-13-21(18)8-11-24(12-9-21)20(26)15-3-2-10-22-14-15/h2-7,10,14,18H,8-9,11-13H2,1H3,(H,23,25)
• InChIKey: DAFPEPTYMZUQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(methylsulfanyl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[4-(methylsulfanyl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[4-(methylthio)phenyl]-6-(3-pyridinylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3075898
• LogD (pH = 7.4): 2.312473
• Log P: 2.3125358
• Molar Refractivity: 109.4125 cm^3
• Polarizability: 41.21313 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -5.35
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3