(4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 633809
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3onc(c3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-11(2)8-18-4-5-19(15-10-24(21,22)9-14(15)18)16(20)7-13-6-12(3)17-23-13/h6,11,14-15H,4-5,7-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: IQTXYBIQDHLHIM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-[(3-methyl-5-isoxazolyl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8843071
• LogD (pH = 7.4): -0.47028935
• Log P: -0.461366
• Molar Refractivity: 89.6287 cm^3
• Polarizability: 35.702606 Å^3
• Polar Surface Area: 83.72 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: 0.42
• LOG S: -2.15
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4