1-(4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 571141
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCC3(CC2)OCCCC3O)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H26N2O4/c23-17-3-2-14-26-20(17)9-12-21(13-10-20)19(25)15-5-7-16(8-6-15)22-11-1-4-18(22)24/h5-8,17,23H,1-4,9-14H2
• InChIKey: LUVDLDDXHVVPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-{4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]phenyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2604348
• LogD (pH = 7.4): 0.26043487
• Log P: 0.260435
• Molar Refractivity: 97.6726 cm^3
• Polarizability: 37.451015 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -3.21
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2