7-methyl-N-[3-(methylsulfanyl)phenyl]-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

• ChemBase ID: 320085
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCNCC2)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C18H28N4OS/c1-21-11-4-12-22(14-18(21)7-9-19-10-8-18)17(23)20-15-5-3-6-16(13-15)24-2/h3,5-6,13,19H,4,7-12,14H2,1-2H3,(H,20,23)
• InChIKey: QDOYAMYHUUPRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-N-[3-(methylsulfanyl)phenyl]-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• IUPAC Traditional name: 7-methyl-N-[3-(methylsulfanyl)phenyl]-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• Synonyms: 7-methyl-N-[3-(methylthio)phenyl]-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5133843
• LogD (pH = 7.4): -1.2720773
• Log P: 1.4275862
• Molar Refractivity: 103.1115 cm^3
• Polarizability: 39.39817 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.67
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 2