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

• ChemBase ID: 537407
• Molecular Formular: C13H26N2O3S
• Molecular Mass: 290.42214
• Monoisotopic Mass: 290.1664137
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(C)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C13H26N2O3S/c1-11(2)8-15-5-4-14(6-7-18-3)12-9-19(16,17)10-13(12)15/h11-13H,4-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: RWSUMQGESYPFCB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyethyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyethyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-isobutyl-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3357354
• LogD (pH = 7.4): -0.0897084
• Log P: 0.014507658
• Molar Refractivity: 75.7681 cm^3
• Polarizability: 31.151041 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.1
• LOG S: -0.23
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5