N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-6-chloropyridine-3-carboxamide

• ChemBase ID: 193486
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: [C@@H]12C([C@@H]1CC(=C2C(=O)C)NC(=O)c1cnc(cc1)Cl)(C)C
• Canonical SMILES: Clc1ccc(cn1)C(=O)NC1=C(C(=O)C)[C@H]2[C@@H](C1)C2(C)C
• InChI: InChI=1S/C16H17ClN2O2/c1-8(20)13-11(6-10-14(13)16(10,2)3)19-15(21)9-4-5-12(17)18-7-9/h4-5,7,10,14H,6H2,1-3H3,(H,19,21)/t10-,14-/m1/s1
• InChIKey: UDULFAGIGHHXEW-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-6-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-6-chloropyridine-3-carboxamide

Database IDs

• PubChem SID: 164249396
• PubChem CID: 906564

CALCULATED PROPERTIES

• Acid pKa: 12.354702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6940454
• LogD (pH = 7.4): 1.6940418
• Log P: 1.6940461
• Molar Refractivity: 82.9169 cm^3
• Polarizability: 31.014734 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (4:1)
• Classification: Derivatives & analogs of Natural Compounds