8-(1,3-benzoxazol-2-yl)-1-[(2-ethylpyrimidin-5-yl)methyl]-1,8-diazaspiro[4.5]decane

• ChemBase ID: 691429
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(nc2c(o1)cccc2)N1CCC2(N(Cc3cnc(nc3)CC)CCC2)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC21CCN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H27N5O/c1-2-20-23-14-17(15-24-20)16-27-11-5-8-22(27)9-12-26(13-10-22)21-25-18-6-3-4-7-19(18)28-21/h3-4,6-7,14-15H,2,5,8-13,16H2,1H3
• InChIKey: UOFFVPBLLIQVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzoxazol-2-yl)-1-[(2-ethylpyrimidin-5-yl)methyl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(1,3-benzoxazol-2-yl)-1-[(2-ethylpyrimidin-5-yl)methyl]-1,8-diazaspiro[4.5]decane
• Synonyms: 8-(1,3-benzoxazol-2-yl)-1-[(2-ethyl-5-pyrimidinyl)methyl]-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7377523
• LogD (pH = 7.4): 2.5282748
• Log P: 3.5167005
• Molar Refractivity: 110.0349 cm^3
• Polarizability: 43.017765 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.84
• LOG S: -3.37
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4