(6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one

• ChemBase ID: 128057
• Molecular Formular: C21H27NO
• Molecular Mass: 309.44518
• Monoisotopic Mass: 309.20926449
• SMILES: O=C(C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)CC
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C
• InChI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1
• InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one
• IUPAC Traditional name: (6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one
• Synonyms: Levomethadone

Database IDs

• CAS Number: 125-58-6
• PubChem SID: 162222373
• PubChem CID: 22267
• ATC CODE: N07BC05
• Chemspider ID: 20904
• Wikipedia Title: Levomethadone

CALCULATED PROPERTIES

• Acid pKa: 18.780819
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7526444
• LogD (pH = 7.4): 3.2887921
• Log P: 5.0071716
• Molar Refractivity: 97.2689 cm^3
• Polarizability: 38.16956 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral, IV, IM, SC, IT
• Bioavailability: High
• Half Life: ~18 hours
• Protein Bound: 60-90%
• Legal Status: ; Class A (UK); Schedule I (UN); Schedule II (US)