7-[(5-chlorofuran-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 501585
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C1(=O)OC2(CN(Cc3oc(cc3)Cl)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccc(o1)Cl
• InChI: InChI=1S/C12H15ClN2O3/c13-10-3-2-9(17-10)6-15-5-1-4-12(8-15)7-14-11(16)18-12/h2-3H,1,4-8H2,(H,14,16)
• InChIKey: DVSUWOGFTKBBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(5-chlorofuran-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(5-chlorofuran-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(5-chloro-2-furyl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.741241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44020492
• LogD (pH = 7.4): 0.9807151
• Log P: 1.1529068
• Molar Refractivity: 65.9465 cm^3
• Polarizability: 25.943562 Å^3
• Polar Surface Area: 54.71 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: 1.85
• LOG S: -1.75
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2