1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 391458
• Molecular Formular: C22H27FN2OS
• Molecular Mass: 386.5259832
• Monoisotopic Mass: 386.18281271
• SMILES: N1(C(=O)CCc2cscc2)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1ccsc1
• InChI: InChI=1S/C22H27FN2OS/c23-20-5-2-18(3-6-20)14-24-11-1-9-22(16-24)10-12-25(17-22)21(26)7-4-19-8-13-27-15-19/h2-3,5-6,8,13,15H,1,4,7,9-12,14,16-17H2
• InChIKey: YSYCFAYLBHPWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(thiophen-3-yl)propan-1-one
• Synonyms: 7-(4-fluorobenzyl)-2-[3-(3-thienyl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.219411
• LogD (pH = 7.4): 2.99312
• Log P: 3.8913715
• Molar Refractivity: 108.2986 cm^3
• Polarizability: 41.597527 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.67
• LOG S: -4.19
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5