3-(ethylsulfanyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase ID: 508650
• Molecular Formular: C20H30N2OS
• Molecular Mass: 346.53
• Monoisotopic Mass: 346.20788459
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCSCC)CC2
• Canonical SMILES: CCSCCC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C20H30N2OS/c1-3-24-14-9-19(23)22-12-10-20(11-13-22)15-18(16-21(20)2)17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
• InChIKey: SNXJIQPSVQZOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC Traditional name: 3-(ethylsulfanyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• Synonyms: 8-[3-(ethylthio)propanoyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8483895
• LogD (pH = 7.4): 0.25082555
• Log P: 2.5833862
• Molar Refractivity: 103.5866 cm^3
• Polarizability: 40.384613 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.52
• LOG S: -4.73
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5