2-({3-[bis(2-aminoethyl)amino]propyl}sulfanyl)-1-[1-(3,4-dichlorophenyl)cyclobutyl]ethan-1-one

• ChemBase ID: 126268
• Molecular Formular: C19H29Cl2N3OS
• Molecular Mass: 418.42406
• Monoisotopic Mass: 417.14083892
• SMILES: c1cc(c(cc1C1(CCC1)C(=O)CSCCCN(CCN)CCN)Cl)Cl
• Canonical SMILES: NCCN(CCN)CCCSCC(=O)C1(CCC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H29Cl2N3OS/c20-16-4-3-15(13-17(16)21)19(5-1-6-19)18(25)14-26-12-2-9-24(10-7-22)11-8-23/h3-4,13H,1-2,5-12,14,22-23H2
• InChIKey: OLQJWCYRPYGTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[bis(2-aminoethyl)amino]propyl}sulfanyl)-1-[1-(3,4-dichlorophenyl)cyclobutyl]ethan-1-one
• IUPAC Traditional name: 2-({3-[bis(2-aminoethyl)amino]propyl}sulfanyl)-1-[1-(3,4-dichlorophenyl)cyclobutyl]ethanone
• Synonyms: BTS 74,398

Database IDs

• PubChem SID: 162220607
• PubChem CID: 24838024
• Chemspider ID: 26325181
• Wikipedia Title: BTS_74,398

CALCULATED PROPERTIES

• Acid pKa: 17.798304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6841054
• LogD (pH = 7.4): -0.28767544
• Log P: 3.2229857
• Molar Refractivity: 113.7141 cm^3
• Polarizability: 45.013412 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true