1-benzyl-8-[(2,3-difluorophenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 316656
• Molecular Formular: C24H27F2N3O3
• Molecular Mass: 443.4862864
• Monoisotopic Mass: 443.20204818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(F)ccc1)F)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C24H27F2N3O3/c1-32-15-14-28-22(30)24(29(23(28)31)16-18-6-3-2-4-7-18)10-12-27(13-11-24)17-19-8-5-9-20(25)21(19)26/h2-9H,10-17H2,1H3
• InChIKey: FMHKCAJCRBEOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-[(2,3-difluorophenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-[(2,3-difluorophenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-(2,3-difluorobenzyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.7

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0083222
• LogD (pH = 7.4): 2.6192362
• Log P: 2.9394596
• Molar Refractivity: 117.0319 cm^3
• Polarizability: 44.56699 Å^3
• Polar Surface Area: 53.09 Å^2