3-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 527267
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: Cc1ccc2c(c1)n(CC(=O)N1CCC3(C1)CCCNC3)c(=O)o2
• InChI: InChI=1S/C18H23N3O3/c1-13-3-4-15-14(9-13)21(17(23)24-15)10-16(22)20-8-6-18(12-20)5-2-7-19-11-18/h3-4,9,19H,2,5-8,10-12H2,1H3
• InChIKey: FJKMHHDHLUUIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-5-methyl-1,3-benzoxazol-2-one
• Synonyms: 3-[2-(2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.232123
• LogD (pH = 7.4): -1.6173295
• Log P: 0.99224126
• Molar Refractivity: 89.6084 cm^3
• Polarizability: 34.778896 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.187721
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.83
• LOG S: -3.17
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1