1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 322723
• Molecular Formular: C28H31N3O2S
• Molecular Mass: 473.62964
• Monoisotopic Mass: 473.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(SC)cc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)SC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H31N3O2S/c1-3-31-27(33)30(20-23-9-6-8-22-7-4-5-10-25(22)23)26(32)28(31)15-17-29(18-16-28)19-21-11-13-24(34-2)14-12-21/h4-14H,3,15-20H2,1-2H3
• InChIKey: LKPVPPXPAWRJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[4-(methylthio)benzyl]-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9249221
• LogD (pH = 7.4): 3.694251
• Log P: 4.675533
• Molar Refractivity: 139.5133 cm^3
• Polarizability: 55.08484 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.86
• LOG S: -5.46
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4