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

• ChemBase ID: 345746
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC2(CNCC2)CCC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCCC3(C1)CNCC3)cccc2
• InChI: InChI=1S/C17H23N3O2/c21-16-20(14-4-1-2-5-15(14)22-16)11-10-19-9-3-6-17(13-19)7-8-18-12-17/h1-2,4-5,18H,3,6-13H2
• InChIKey: NPVPAMKHMXXQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.8861 cm^3
• Polarizability: 33.315636 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4356935
• LogD (pH = 7.4): -1.9296741
• Log P: 1.3790716

供应商提供(Chembridge)

• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -2.06