(4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[(2E)-3-phenylprop-2-enoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 688999
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)/C=C/c3ccccc3)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)/C=C/c1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c24-19(7-6-15-4-2-1-3-5-15)23-9-8-22(11-16-10-20-14-21-16)17-12-27(25,26)13-18(17)23/h1-7,10,14,17-18H,8-9,11-13H2,(H,20,21)/b7-6+/t17-,18+/m1/s1
• InChIKey: UHKGMHJPDAMPNX-IBQUMJASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[(2E)-3-phenylprop-2-enoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[(2E)-3-phenylprop-2-enoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(1H-imidazol-4-ylmethyl)-4-[(2E)-3-phenyl-2-propenoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5612061
• LogD (pH = 7.4): 0.0633691
• Log P: 0.09098129
• Molar Refractivity: 102.713 cm^3
• Polarizability: 40.448795 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -3.51
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4