8-[3-(benzylsulfanyl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 418607
• Molecular Formular: C21H30N2O2S
• Molecular Mass: 374.5401
• Monoisotopic Mass: 374.20279921
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCSCc1ccccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CCSCc2ccccc2)CCC1=O
• InChI: InChI=1S/C21H30N2O2S/c1-2-22-16-21(12-9-19(22)24)11-6-13-23(17-21)20(25)10-14-26-15-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3
• InChIKey: ICKHWTSQVTXWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(benzylsulfanyl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[3-(benzylsulfanyl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[3-(benzylthio)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4931605
• LogD (pH = 7.4): 2.493161
• Log P: 2.493161
• Molar Refractivity: 107.759 cm^3
• Polarizability: 41.971497 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -4.68
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6