methyl 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 600967
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2c([nH]1)cccc2)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-36-28(35)23-17-27(34)33(37-19-20-10-11-21-6-2-3-7-22(21)16-20)29(23)12-14-32(15-13-29)18-26-30-24-8-4-5-9-25(24)31-26/h2-11,16,23H,12-15,17-19H2,1H3,(H,30,31)
• InChIKey: VJUSIYXHCGPGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-(1H-benzimidazol-2-ylmethyl)-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6322733
• LogD (pH = 7.4): 2.9421566
• Log P: 3.0681381
• Molar Refractivity: 138.6134 cm^3
• Polarizability: 56.581497 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.14
• LOG S: -7.48
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 7