1-methyl-3-phenyl-8-[2-(propylsulfanyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 330040
• Molecular Formular: C20H28N2O2S
• Molecular Mass: 360.51352
• Monoisotopic Mass: 360.18714915
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)CSCCC)CC2)C
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C20H28N2O2S/c1-3-13-25-15-18(23)22-11-9-20(10-12-22)14-17(19(24)21(20)2)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: KUHPJPHWJOQRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-8-[2-(propylsulfanyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1-methyl-3-phenyl-8-[2-(propylsulfanyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 1-methyl-3-phenyl-8-[(propylthio)acetyl]-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8874531
• LogD (pH = 7.4): 1.8874532
• Log P: 1.8874532
• Molar Refractivity: 103.238 cm^3
• Polarizability: 40.130573 Å^3
• Polar Surface Area: 40.62 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: 2.99
• LOG S: -4.38
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5