(4aR,7aS)-1-ethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 791451
• Molecular Formular: C16H26N4O2S2
• Molecular Mass: 370.53324
• Monoisotopic Mass: 370.14971809
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(nc1)N1CCCC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H26N4O2S2/c1-2-18-7-8-20(15-12-24(21,22)11-14(15)18)10-13-9-17-16(23-13)19-5-3-4-6-19/h9,14-15H,2-8,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: XCZBPBUCRNIZCX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.32167497
• LogD (pH = 7.4): 0.8733552
• Log P: 0.8877846
• Molar Refractivity: 96.777 cm^3
• Polarizability: 38.25694 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.6
• LOG S: -0.38
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4