N-(1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase ID: 439853
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)Nc1cc2ncsc2cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C16H18N4O3S/c21-14(19-11-2-3-13-12(8-11)18-10-24-13)20-6-1-4-16(5-7-20)9-17-15(22)23-16/h2-3,8,10H,1,4-7,9H2,(H,17,22)(H,19,21)
• InChIKey: YLXNYLNGSZCHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• Synonyms: N-1,3-benzothiazol-5-yl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.589451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3837694
• LogD (pH = 7.4): 1.3839064
• Log P: 1.3839107
• Molar Refractivity: 89.4762 cm^3
• Polarizability: 35.014263 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.67
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1