1,3-bis(1-methylpyrrolidin-2-yl)propan-2-one

• ChemBase ID: 126764
• Molecular Formular: C13H24N2O
• Molecular Mass: 224.34246
• Monoisotopic Mass: 224.1888634
• SMILES: O=C(CC1N(C)CCC1)CC1N(C)CCC1
• Canonical SMILES: O=C(CC1CCCN1C)CC1CCCN1C
• InChI: InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3
• InChIKey: ZEBIACKKLGVLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1-methylpyrrolidin-2-yl)propan-2-one
• IUPAC Traditional name: cuscohygrine
• Synonyms: Cuscohygrine

Database IDs

• CAS Number: 454-14-8
• PubChem SID: 162221092
• PubChem CID: 441070
• Chemspider ID: 389876
• KEGG ID: C06521
• Wikipedia Title: Cuscohygrine

CALCULATED PROPERTIES

• Acid pKa: 17.665844
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.6477647
• LogD (pH = 7.4): -1.3117454
• Log P: 1.2944313
• Molar Refractivity: 66.874 cm^3
• Polarizability: 26.345228 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true