9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 520025
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: c1(C(=O)N2CC3(OCC2)CCCC3)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H23NO3/c1-13-5-6-15-14(2)17(23-16(15)11-13)18(21)20-9-10-22-19(12-20)7-3-4-8-19/h5-6,11H,3-4,7-10,12H2,1-2H3
• InChIKey: MTTWRWZBAPPEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4371758
• LogD (pH = 7.4): 3.4371758
• Log P: 3.4371758
• Molar Refractivity: 89.1081 cm^3
• Polarizability: 35.03827 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.54
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 1