7-[(4-fluorophenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 570744
• Molecular Formular: C20H27FN2O
• Molecular Mass: 330.4395832
• Monoisotopic Mass: 330.21074171
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F)\C
• InChI: InChI=1S/C20H27FN2O/c1-3-16(2)13-22-12-10-20(15-22)9-4-11-23(19(20)24)14-17-5-7-18(21)8-6-17/h3,5-8H,4,9-15H2,1-2H3/b16-3+
• InChIKey: TVJZRFHGDMTJAR-HQYXKAPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-fluorophenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-fluorobenzyl)-2-[(2E)-2-methyl-2-buten-1-yl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07243721
• LogD (pH = 7.4): 0.96267146
• Log P: 3.3704996
• Molar Refractivity: 96.5482 cm^3
• Polarizability: 36.791206 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.68
• LOG S: -3.25
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4