(4aR,7aS)-1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 717112
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(Cc3c(cc(cc3)OCC=C)OCC=C)CCN[C@H]2C1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C19H26N2O4S/c1-3-9-24-16-6-5-15(19(11-16)25-10-4-2)12-21-8-7-20-17-13-26(22,23)14-18(17)21/h3-6,11,17-18,20H,1-2,7-10,12-14H2/t17-,18+/m0/s1
• InChIKey: XHANBGFZCJJGEE-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-[2,4-bis(allyloxy)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.71554404
• LogD (pH = 7.4): 0.9272396
• Log P: 1.3057623
• Molar Refractivity: 101.5501 cm^3
• Polarizability: 40.905888 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -2.68
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8