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

• ChemBase ID: 341699
• Molecular Formular: C25H30F2N4O3
• Molecular Mass: 472.5275064
• Monoisotopic Mass: 472.22859728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)F)F)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)F)F)CCCc1cccnc1
• InChI: InChI=1S/C25H30F2N4O3/c1-34-15-14-31-24(33)30(11-3-5-19-4-2-10-28-17-19)23(32)25(31)8-12-29(13-9-25)18-20-6-7-21(26)22(27)16-20/h2,4,6-7,10,16-17H,3,5,8-9,11-15,18H2,1H3
• InChIKey: ABRSYKKOWHJBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -4.09

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27799496
• LogD (pH = 7.4): 2.042723
• Log P: 2.455017
• Molar Refractivity: 124.231 cm^3
• Polarizability: 47.368977 Å^3
• Polar Surface Area: 65.98 Å^2