N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase ID: 225920
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H27N3O3/c26-20(23-13-12-16-7-2-1-3-8-16)15-25-18-10-5-4-9-17(18)21(27)24-14-6-11-19(24)22(25)28/h4-5,7,9-10,19H,1-3,6,8,11-15H2,(H,23,26)/t19-/m0/s1
• InChIKey: MROVMVWVDLZKJJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

Database IDs

• PubChem SID: 164281830
• PubChem CID: 44777457

CALCULATED PROPERTIES

• Acid pKa: 14.5838785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6621327
• LogD (pH = 7.4): 1.6621329
• Log P: 1.662133
• Molar Refractivity: 107.7124 cm^3
• Polarizability: 40.77076 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds