(15S)-13-(1,1-dioxo-1λ6-thiolan-3-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 194326
• Molecular Formular: C17H17N3O4S
• Molecular Mass: 359.39958
• Monoisotopic Mass: 359.09397704
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1N2Cc3[nH]c4c(c3C[C@H]2C(=O)N1C1CCS(=O)(=O)C1)cccc4
• InChI: InChI=1S/C17H17N3O4S/c21-16-15-7-12-11-3-1-2-4-13(11)18-14(12)8-19(15)17(22)20(16)10-5-6-25(23,24)9-10/h1-4,10,15,18H,5-9H2/t10?,15-/m0/s1
• InChIKey: PICKYUFUJNEXMX-WRXSAAJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(1,1-dioxo-1λ^6-thiolan-3-yl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(1,1-dioxo-1λ^6-thiolan-3-yl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164250236
• PubChem CID: 16398297

CALCULATED PROPERTIES

• Acid pKa: 14.742545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22770369
• LogD (pH = 7.4): -0.22770372
• Log P: -0.22770369
• Molar Refractivity: 90.022 cm^3
• Polarizability: 36.535717 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds