(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene; methanesulfonic acid

• ChemBase ID: 312894
• Molecular Formular: C20H30N2O3S2
• Molecular Mass: 410.5938
• Monoisotopic Mass: 410.16978483
• SMILES: c12c3[C@@H]4[C@@H](Cc1c[nH]c2ccc3)N(C[C@@H](C4)CSC)CCC.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
• InChI: InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1
• InChIKey: UWCVGPLTGZWHGS-ZORIOUSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene; methanesulfonic acid
• IUPAC Traditional name: methanesulfonic acid; pergolide
• Synonyms: Pergolide mesylate

Database IDs

• CAS Number: 66104-23-2

CALCULATED PROPERTIES

• Acid pKa: 17.350344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.84682393
• LogD (pH = 7.4): 2.1517017
• Log P: 4.22529
• Molar Refractivity: 97.0167 cm^3
• Polarizability: 38.847607 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Dopamine Receptor

Product Information

• Salt Data: Mesylate