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

• ChemBase ID: 786935
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc2c(o1)cccc2)N1CCC2(N(Cc3n(ccn3)C)CCC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCCC21CCN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-23-14-10-21-18(23)15-25-11-4-7-20(25)8-12-24(13-9-20)19-22-16-5-2-3-6-17(16)26-19/h2-3,5-6,10,14H,4,7-9,11-13,15H2,1H3
• InChIKey: JCEDNQGJYPFEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzoxazol-2-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(1,3-benzoxazol-2-yl)-1-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane
• Synonyms: 8-(1,3-benzoxazol-2-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23281792
• LogD (pH = 7.4): 1.8532819
• Log P: 2.3713772
• Molar Refractivity: 101.2978 cm^3
• Polarizability: 39.773087 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -3.27
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 3