methyl 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 363287
• Molecular Formular: C29H36N4O4
• Molecular Mass: 504.62054
• Monoisotopic Mass: 504.27365565
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)C(CC(=O)N2OCc1ccc2c(c1)cccc2)C(=O)OC
• InChI: InChI=1S/C29H36N4O4/c1-3-4-9-26-30-18-24(31-26)19-32-14-12-29(13-15-32)25(28(35)36-2)17-27(34)33(29)37-20-21-10-11-22-7-5-6-8-23(22)16-21/h5-8,10-11,16,18,25H,3-4,9,12-15,17,19-20H2,1-2H3,(H,30,31)
• InChIKey: NPVLLPVPCFGJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7535981
• LogD (pH = 7.4): 3.1578436
• Log P: 3.3844533
• Molar Refractivity: 141.0781 cm^3
• Polarizability: 56.35166 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -5.6
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 10