(4aR,7aS)-1-acetyl-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 836075
• Molecular Formular: C15H21N3O5S
• Molecular Mass: 355.40934
• Monoisotopic Mass: 355.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(no3)C(C)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C15H21N3O5S/c1-9(2)11-6-14(23-16-11)15(20)18-5-4-17(10(3)19)12-7-24(21,22)8-13(12)18/h6,9,12-13H,4-5,7-8H2,1-3H3/t12-,13+/m1/s1
• InChIKey: MSKRXAUDIGBFFC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2154188
• LogD (pH = 7.4): -1.2154181
• Log P: -1.2154181
• Molar Refractivity: 85.3057 cm^3
• Polarizability: 33.453793 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.91
• LOG S: -1.47
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2