N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide

• ChemBase ID: 827281
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(CC1=C(CCC1=O)c1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C22H27NO4/c24-20-7-6-18(16-4-2-1-3-5-16)19(20)14-21(25)23-17-8-11-27-22(15-17)9-12-26-13-10-22/h1-5,17H,6-15H2,(H,23,25)
• InChIKey: PTFRTZQBLXCOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.522469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3400993
• LogD (pH = 7.4): 1.3400995
• Log P: 1.3400995
• Molar Refractivity: 103.2997 cm^3
• Polarizability: 40.10535 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -4.03
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4