1-(3-methoxypropyl)-3-[2-(phenylsulfanyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 431917
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)CCSc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)CCSc1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-25-14-5-12-22-18(24)21(13-15-26-16-6-3-2-4-7-16)17(23)19(22)8-10-20-11-9-19/h2-4,6-7,20H,5,8-15H2,1H3
• InChIKey: YZQIFJNBBAIFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-3-[2-(phenylsulfanyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methoxypropyl)-3-[2-(phenylsulfanyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(3-methoxypropyl)-3-[2-(phenylthio)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.167041
• LogD (pH = 7.4): -1.4693176
• Log P: 1.0522739
• Molar Refractivity: 103.9957 cm^3
• Polarizability: 40.500042 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.52
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8