6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 721847
• Molecular Formular: C28H27N5O2S
• Molecular Mass: 497.61128
• Monoisotopic Mass: 497.18854613
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)Cc1nc(sc1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)n1cccn1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C28H27N5O2S/c34-25(17-22-19-36-27(31-22)20-5-2-1-3-6-20)32-15-11-28(12-16-32)18-24(28)26(35)30-21-7-9-23(10-8-21)33-14-4-13-29-33/h1-10,13-14,19,24H,11-12,15-18H2,(H,30,35)
• InChIKey: YLMLEYVRVFSGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-N-[4-(pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.037182
• LogD (pH = 7.4): 4.037386
• Log P: 4.0373883
• Molar Refractivity: 151.1616 cm^3
• Polarizability: 54.408447 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -7.73
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6