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

• ChemBase ID: 225854
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)10-19-16(22)11-21-14-7-4-3-6-13(14)17(23)20-9-5-8-15(20)18(21)24/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,19,22)/t15-/m0/s1
• InChIKey: WKEPFWQTYWGHEX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281764
• PubChem CID: 71691869

CALCULATED PROPERTIES

• Acid pKa: 14.566523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8311172
• LogD (pH = 7.4): 0.83111733
• Log P: 0.8311174
• Molar Refractivity: 90.1836 cm^3
• Polarizability: 34.390144 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds