3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 770287
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C18H21N3O3S/c22-15-9-18(24-10-15)4-6-21(7-5-18)17(23)20-14-3-1-2-13(8-14)16-11-25-12-19-16/h1-3,8,11-12,15,22H,4-7,9-10H2,(H,20,23)
• InChIKey: OIDLPOIQRZFTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 3-hydroxy-N-[3-(1,3-thiazol-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1596189
• LogD (pH = 7.4): 1.1596843
• Log P: 1.159686
• Molar Refractivity: 96.5877 cm^3
• Polarizability: 37.819595 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.92
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2