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

• ChemBase ID: 425966
• Molecular Formular: C26H28N2O4S
• Molecular Mass: 464.57652
• Monoisotopic Mass: 464.17697839
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1sccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccs1)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H28N2O4S/c1-31-25(30)23-16-24(29)28(32-18-19-8-9-20-5-2-3-6-21(20)15-19)26(23)10-12-27(13-11-26)17-22-7-4-14-33-22/h2-9,14-15,23H,10-13,16-18H2,1H3
• InChIKey: WAEFPWLDLBTDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.857113
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8302457
• LogD (pH = 7.4): 2.5952897
• Log P: 3.621595
• Molar Refractivity: 127.2658 cm^3
• Polarizability: 50.898323 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -5.88
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7