benzyl (4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase ID: 421159
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)OCc3ccccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C18H26N2O4S/c1-14(2)10-19-8-9-20(17-13-25(22,23)12-16(17)19)18(21)24-11-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HVSVBQGRDFHHNN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: benzyl (4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: benzyl (4aS*,7aR*)-4-isobutylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.232 cm^3
• Polarizability: 38.587635 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2264552
• LogD (pH = 7.4): 1.6237717
• Log P: 1.6321417

供应商提供(Chembridge)

• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -2.85