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

• ChemBase ID: 226019
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCC1CCCO1
• InChI: InChI=1S/C19H23N3O4/c23-17(20-11-13-5-4-10-26-13)12-22-15-7-2-1-6-14(15)18(24)21-9-3-8-16(21)19(22)25/h1-2,6-7,13,16H,3-5,8-12H2,(H,20,23)/t13?,16-/m0/s1
• InChIKey: KAONKMAENHTYTE-VYIIXAMBSA-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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164281929
• PubChem CID: 44777441

CALCULATED PROPERTIES

• Acid pKa: 14.508591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0054030917
• LogD (pH = 7.4): 0.005403209
• Log P: 0.0054032435
• Molar Refractivity: 94.6941 cm^3
• Polarizability: 36.228962 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds