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

• ChemBase ID: 226332
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)9-10-20-17(23)12-22-15-7-4-3-6-14(15)18(24)21-11-5-8-16(21)19(22)25/h3-4,6-7,13,16H,5,8-12H2,1-2H3,(H,20,23)/t16-/m0/s1
• InChIKey: VCJSKJVKMOQYIT-INIZCTEOSA-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-(3-methylbutyl)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-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164282242
• PubChem CID: 71692277

CALCULATED PROPERTIES

• Acid pKa: 14.580379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1977322
• LogD (pH = 7.4): 1.1977323
• Log P: 1.1977323
• Molar Refractivity: 94.8616 cm^3
• Polarizability: 36.225864 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