7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 339376
• Molecular Formular: C15H15N3O3S2
• Molecular Mass: 349.4279
• Monoisotopic Mass: 349.05548336
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H15N3O3S2/c19-13(10-7-23-12(17-10)11-3-1-6-22-11)18-5-2-4-15(9-18)8-16-14(20)21-15/h1,3,6-7H,2,4-5,8-9H2,(H,16,20)
• InChIKey: XKKUXEFDCVSMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.40931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9767617
• LogD (pH = 7.4): 1.9767581
• Log P: 1.9767618
• Molar Refractivity: 95.9067 cm^3
• Polarizability: 33.360516 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.77
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2