8-(1,3-benzoxazol-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 494551
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nc2c(o1)cccc2)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H25N5O2/c27-19-6-9-21(13-25(19)11-7-16-12-22-15-23-16)8-3-10-26(14-21)20-24-17-4-1-2-5-18(17)28-20/h1-2,4-5,12,15H,3,6-11,13-14H2,(H,22,23)
• InChIKey: OHHLSDBCNDRQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzoxazol-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1,3-benzoxazol-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1,3-benzoxazol-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2880737
• LogD (pH = 7.4): 2.025092
• Log P: 2.077098
• Molar Refractivity: 105.3777 cm^3
• Polarizability: 41.37391 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4