7-(2-methoxyethyl)-2-{[3-(methylsulfanyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 699420
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(CC2(CN(CCC2)CCOC)CC1)Cc1cc(SC)ccc1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H30N2OS/c1-22-12-11-20-9-4-7-19(15-20)8-10-21(16-19)14-17-5-3-6-18(13-17)23-2/h3,5-6,13H,4,7-12,14-16H2,1-2H3
• InChIKey: JDVBVUIBPRZWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyethyl)-2-{[3-(methylsulfanyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-methoxyethyl)-2-{[3-(methylsulfanyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-methoxyethyl)-2-[3-(methylthio)benzyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1435604
• LogD (pH = 7.4): 0.5843675
• Log P: 3.0436666
• Molar Refractivity: 101.1847 cm^3
• Polarizability: 39.62033 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -1.15
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4