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

• ChemBase ID: 315005
• Molecular Formular: C27H35FN4O2
• Molecular Mass: 466.5908032
• Monoisotopic Mass: 466.2744046
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(F)cc1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)F)CCCc1ccncc1)C
• InChI: InChI=1S/C27H35FN4O2/c1-21(2)11-17-32-26(34)31(16-3-4-22-9-14-29-15-10-22)25(33)27(32)12-18-30(19-13-27)20-23-5-7-24(28)8-6-23/h5-10,14-15,21H,3-4,11-13,16-20H2,1-2H3
• InChIKey: MJYAVIQNENBYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2480805
• LogD (pH = 7.4): 3.1368
• Log P: 3.9702086
• Molar Refractivity: 131.3933 cm^3
• Polarizability: 50.625263 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -5.35
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8