8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 376064
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C18H20N2O4/c1-11-3-4-13-12(2)15(23-14(13)9-11)16(21)20-7-5-18(6-8-20)10-19-17(22)24-18/h3-4,9H,5-8,10H2,1-2H3,(H,19,22)
• InChIKey: QMWUWUNCICSVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.648545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7787648
• LogD (pH = 7.4): 1.7787627
• Log P: 1.7787648
• Molar Refractivity: 88.1006 cm^3
• Polarizability: 34.421726 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.08
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 1