(7S)-9-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 225935
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)N1CCSCC1
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)c2c(N1CC(=O)N1CCSCC1)cccc2
• InChI: InChI=1S/C18H21N3O3S/c22-16(19-8-10-25-11-9-19)12-21-14-5-2-1-4-13(14)17(23)20-7-3-6-15(20)18(21)24/h1-2,4-5,15H,3,6-12H2/t15-/m0/s1
• InChIKey: OVQFHNWQJBEKSH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-9-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: (7S)-9-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164281845
• PubChem CID: 71691936

CALCULATED PROPERTIES

• Acid pKa: 14.675972
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17164889
• LogD (pH = 7.4): 0.17164902
• Log P: 0.17164905
• Molar Refractivity: 96.6962 cm^3
• Polarizability: 36.738277 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds