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

• ChemBase ID: 428750
• Molecular Formular: C18H24N4O2S2
• Molecular Mass: 392.53876
• Monoisotopic Mass: 392.13406803
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(sc3)NC)CCN2Cc2ccccc2)C1
• Canonical SMILES: CNc1scc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2S2/c1-19-18-20-15(11-25-18)10-22-8-7-21(9-14-5-3-2-4-6-14)16-12-26(23,24)13-17(16)22/h2-6,11,16-17H,7-10,12-13H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: RCIQHEXMWXTGJW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-benzyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-benzyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-{[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.61946744
• LogD (pH = 7.4): 1.1499984
• Log P: 1.163419
• Molar Refractivity: 104.5589 cm^3
• Polarizability: 41.183933 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -1.31
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5