(15S)-13-(1,1-dioxo-1λ6-thiolan-3-yl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 191937
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1N(C2CCS(=O)(=O)C2)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C19H21N3O4S/c1-19(2)16-13(12-5-3-4-6-14(12)20-16)9-15-17(23)21(18(24)22(15)19)11-7-8-27(25,26)10-11/h3-6,11,15,20H,7-10H2,1-2H3/t11?,15-/m0/s1
• InChIKey: ZYVFSKYAJMSLAE-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(1,1-dioxo-1λ^6-thiolan-3-yl)-10,10-dimethyl-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)-10,10-dimethyl-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: 164247847
• PubChem CID: 16397762

CALCULATED PROPERTIES

• Acid pKa: 14.680605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.469448
• LogD (pH = 7.4): 0.46944797
• Log P: 0.469448
• Molar Refractivity: 99.079 cm^3
• Polarizability: 40.206017 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