N-(1,3-benzothiazol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 603038
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1cc2ncsc2cc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C19H24N4O3S/c1-13(24)20-11-15-4-5-19(26-15)6-8-23(9-7-19)18(25)22-14-2-3-17-16(10-14)21-12-27-17/h2-3,10,12,15H,4-9,11H2,1H3,(H,20,24)(H,22,25)
• InChIKey: GVTVMDAVBLVNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-[(acetylamino)methyl]-N-1,3-benzothiazol-5-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83722955
• LogD (pH = 7.4): 0.8373678
• Log P: 0.8373709
• Molar Refractivity: 103.4317 cm^3
• Polarizability: 40.518196 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -3.3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3