(4aR,7aS)-1-(furan-2-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 567498
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3occc3)CCN([C@H]2C1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C=C/c1ccccc1)c1ccco1
• InChI: InChI=1S/C20H22N2O4S/c23-20(19-9-5-13-26-19)22-12-11-21(17-14-27(24,25)15-18(17)22)10-4-8-16-6-2-1-3-7-16/h1-9,13,17-18H,10-12,14-15H2/b8-4+/t17-,18+/m0/s1
• InChIKey: CGHOKOBPJYQZPE-SDNFCERYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(furan-2-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(furan-2-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-furoyl)-4-[(2E)-3-phenyl-2-propen-1-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2673512
• LogD (pH = 7.4): 1.2925532
• Log P: 1.2928842
• Molar Refractivity: 103.2442 cm^3
• Polarizability: 40.294582 Å^3
• Polar Surface Area: 70.83 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: 1.95
• LOG S: -3.68
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4