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

• ChemBase ID: 628948
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(oc3)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1occ(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-14-19-16(11-24-14)10-21-8-7-20(9-15-5-3-2-4-6-15)17-12-25(22,23)13-18(17)21/h2-6,11,17-18H,7-10,12-13H2,1H3/t17-,18+/m1/s1
• InChIKey: NBUREEPCOLQDLX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.07745159
• LogD (pH = 7.4): 0.40126607
• Log P: 0.41255423
• Molar Refractivity: 94.8335 cm^3
• Polarizability: 38.17488 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.1
• LOG S: -0.74
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4