2-benzyl-8-(5-fluoropentyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 795622
• Molecular Formular: C21H31FN2O
• Molecular Mass: 346.4820432
• Monoisotopic Mass: 346.24204184
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCCCCF)Cc1ccccc1
• Canonical SMILES: FCCCCCN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H31FN2O/c22-13-5-2-6-14-23-15-7-11-21(17-23)12-10-20(25)24(18-21)16-19-8-3-1-4-9-19/h1,3-4,8-9H,2,5-7,10-18H2
• InChIKey: DXLSJLKTZOAYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-(5-fluoropentyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-8-(5-fluoropentyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-8-(5-fluoropentyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.18065941
• LogD (pH = 7.4): 1.1765331
• Log P: 3.1779742
• Molar Refractivity: 100.32 cm^3
• Polarizability: 38.903305 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -4.84
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7