(3R)-3-(dimethylamino)azepan-2-one

• ChemBase ID: 182542
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C1(=O)[C@H](N(C)C)CCCCN1
• Canonical SMILES: CN([C@@H]1CCCCNC1=O)C
• InChI: InChI=1S/C8H16N2O/c1-10(2)7-5-3-4-6-9-8(7)11/h7H,3-6H2,1-2H3,(H,9,11)/t7-/m1/s1
• InChIKey: CFZGIDYCUWFUJR-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(dimethylamino)azepan-2-one
• IUPAC Traditional name: (3R)-3-(dimethylamino)azepan-2-one

Database IDs

• PubChem SID: 164238452
• PubChem CID: 853007

CALCULATED PROPERTIES

• Acid pKa: 14.770413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3809214
• LogD (pH = 7.4): -0.6109685
• Log P: 0.14720865
• Molar Refractivity: 44.6789 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds