8-[4-(4-chlorophenyl)butanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 592288
• Molecular Formular: C17H20ClNO4
• Molecular Mass: 337.798
• Monoisotopic Mass: 337.10808581
• SMILES: C1(=O)OC2(CCN(C(=O)CCCc3ccc(Cl)cc3)CC2)CO1
• Canonical SMILES: O=C(N1CCC2(CC1)COC(=O)O2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClNO4/c18-14-6-4-13(5-7-14)2-1-3-15(20)19-10-8-17(9-11-19)12-22-16(21)23-17/h4-7H,1-3,8-12H2
• InChIKey: VKBAJRDDRPJDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(4-chlorophenyl)butanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[4-(4-chlorophenyl)butanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[4-(4-chlorophenyl)butanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8753054
• LogD (pH = 7.4): 2.8753057
• Log P: 2.8753057
• Molar Refractivity: 85.408 cm^3
• Polarizability: 33.71862 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -3.95
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4