7-(oxan-4-yl)-2-[2-(phenylsulfanyl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 725641
• Molecular Formular: C21H30N2O2S
• Molecular Mass: 374.5401
• Monoisotopic Mass: 374.20279921
• SMILES: C1(=O)C2(CN(CC2)CCSc2ccccc2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCSc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C21H30N2O2S/c24-20-21(9-4-11-23(20)18-7-14-25-15-8-18)10-12-22(17-21)13-16-26-19-5-2-1-3-6-19/h1-3,5-6,18H,4,7-17H2
• InChIKey: UMMUQMAKBIBPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxan-4-yl)-2-[2-(phenylsulfanyl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(oxan-4-yl)-2-[2-(phenylsulfanyl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[2-(phenylthio)ethyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1203545
• LogD (pH = 7.4): 0.13687305
• Log P: 2.2735171
• Molar Refractivity: 108.1276 cm^3
• Polarizability: 42.237713 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.53
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5