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

• ChemBase ID: 521180
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)C/C=C/c1ccccc1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(C/C=C/c1ccccc1)CCN2Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c25-27(26)17-21-22(18-27)24(16-20-10-5-2-6-11-20)15-14-23(21)13-7-12-19-8-3-1-4-9-19/h1-12,21-22H,13-18H2/b12-7+/t21-,22+/m0/s1
• InChIKey: CXICIFBYZFDDPD-VFPWRSFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-benzyl-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-benzyl-4-[(2E)-3-phenylprop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-benzyl-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): 1.9976091
• LogD (pH = 7.4): 2.8415203
• Log P: 2.876042
• Molar Refractivity: 110.5242 cm^3
• Polarizability: 43.954407 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -3.22
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5