(8aR)-7-[2-(1H-indol-3-yl)ethyl]-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

• ChemBase ID: 212629
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1c[nH]c3c1cccc3)CSC2
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)CC(=O)N2[C@H]1CSC2
• InChI: InChI=1S/C16H17N3O2S/c20-15-8-18(16(21)14-9-22-10-19(14)15)6-5-11-7-17-13-4-2-1-3-12(11)13/h1-4,7,14,17H,5-6,8-10H2/t14-/m0/s1
• InChIKey: UEOYYCHBYVZOLW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aR)-7-[2-(1H-indol-3-yl)ethyl]-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione
• IUPAC Traditional name: (8aR)-7-[2-(1H-indol-3-yl)ethyl]-tetrahydro-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

Database IDs

• PubChem SID: 164268539
• PubChem CID: 11876734

CALCULATED PROPERTIES

• Acid pKa: 16.146816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82683957
• LogD (pH = 7.4): 0.82683957
• Log P: 0.82683957
• Molar Refractivity: 85.9006 cm^3
• Polarizability: 34.28434 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds