N-[(4-phenyloxan-4-yl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 640922
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(Cc1nccs1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nccs1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2S/c28-22(26-18-24(8-13-29-14-9-24)19-4-2-1-3-5-19)20-16-23(20)6-11-27(12-7-23)17-21-25-10-15-30-21/h1-5,10,15,20H,6-9,11-14,16-18H2,(H,26,28)
• InChIKey: YAACJZDLBAGVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5032482
• LogD (pH = 7.4): 1.9856417
• Log P: 2.193378
• Molar Refractivity: 119.245 cm^3
• Polarizability: 46.560276 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.79
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6