N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(thiophen-3-yl)acetamide

• ChemBase ID: 478863
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)Cc1cscc1
• Canonical SMILES: O=C(Cc1cscc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H21NO3S/c17-14(9-12-2-8-20-11-12)16-13-1-5-19-15(10-13)3-6-18-7-4-15/h2,8,11,13H,1,3-7,9-10H2,(H,16,17)
• InChIKey: OHEFSGDYCTVGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(thiophen-3-yl)acetamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.445146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6543104
• LogD (pH = 7.4): 0.6543104
• Log P: 0.6543104
• Molar Refractivity: 78.0309 cm^3
• Polarizability: 30.405512 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.73
• LOG S: -1.98
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3