N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)-4-oxobutanamide

• ChemBase ID: 586999
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: C12(OCCC(NC(=O)CCC(=O)c3ccc(cc3)OC)C1)CCOCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H27NO5/c1-24-17-4-2-15(3-5-17)18(22)6-7-19(23)21-16-8-11-26-20(14-16)9-12-25-13-10-20/h2-5,16H,6-14H2,1H3,(H,21,23)
• InChIKey: KRWUPOFDMXCSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-methoxyphenyl)-4-oxobutanamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-4-(4-methoxyphenyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4609591
• LogD (pH = 7.4): 0.46095917
• Log P: 0.46095917
• Molar Refractivity: 97.3768 cm^3
• Polarizability: 37.99971 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.88
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6