7-cyclohexyl-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 463097
• Molecular Formular: C21H30N2O3S
• Molecular Mass: 390.5395
• Monoisotopic Mass: 390.19771383
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2oc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H30N2O3S/c1-27-14-17-8-9-18(26-17)19(24)22-13-11-21(15-22)10-5-12-23(20(21)25)16-6-3-2-4-7-16/h8-9,16H,2-7,10-15H2,1H3
• InChIKey: ZQCAGXLQDOPREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclohexyl-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-cyclohexyl-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-cyclohexyl-2-{5-[(methylthio)methyl]-2-furoyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.51
• Polar Surface Area: 53.76 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.717785
• LogD (pH = 7.4): 2.717787
• Log P: 2.717787
• Molar Refractivity: 108.4748 cm^3
• Polarizability: 41.596516 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4