2-(cyclohex-1-ene-1-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 567752
• Molecular Formular: C22H29FN2O
• Molecular Mass: 356.4768632
• Monoisotopic Mass: 356.22639178
• SMILES: N1(C(=O)C2=CCCCC2)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)C1=CCCCC1
• InChI: InChI=1S/C22H29FN2O/c23-20-10-5-4-9-19(20)15-24-13-6-11-22(16-24)12-14-25(17-22)21(26)18-7-2-1-3-8-18/h4-5,7,9-10H,1-3,6,8,11-17H2
• InChIKey: QDNDPWNXVRHQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-ene-1-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(cyclohex-1-ene-1-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(1-cyclohexen-1-ylcarbonyl)-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 4.65
• LOG S: -4.45

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2555162
• LogD (pH = 7.4): 3.0263443
• Log P: 3.795911
• Molar Refractivity: 103.948 cm^3
• Polarizability: 39.745872 Å^3
• Polar Surface Area: 23.55 Å^2