7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 509625
• Molecular Formular: C21H29FN2O2
• Molecular Mass: 360.4655632
• Monoisotopic Mass: 360.2213064
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC2(C1)CCCN(C2=O)Cc1cc(OC)ccc1F)\C
• InChI: InChI=1S/C21H29FN2O2/c1-4-16(2)13-23-11-9-21(15-23)8-5-10-24(20(21)25)14-17-12-18(26-3)6-7-19(17)22/h4,6-7,12H,5,8-11,13-15H2,1-3H3/b16-4+
• InChIKey: ZMJZXFXQRMQFBN-AYSLTRBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[(2E)-2-methyl-2-buten-1-yl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22122619
• LogD (pH = 7.4): 0.8657825
• Log P: 3.2128284
• Molar Refractivity: 103.0114 cm^3
• Polarizability: 39.312004 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -2.7
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4