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

• ChemBase ID: 325405
• Molecular Formular: C16H23N3O5S2
• Molecular Mass: 401.50092
• Monoisotopic Mass: 401.10791285
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(cs3)C(C)C)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C16H23N3O5S2/c1-10(2)11-7-25-15(17-11)16(21)19-5-4-18(14(20)6-24-3)12-8-26(22,23)9-13(12)19/h7,10,12-13H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: KIFJOXNKGGPQMM-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766459
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6377487
• LogD (pH = 7.4): -0.6377485
• Log P: -0.6377485
• Molar Refractivity: 95.1252 cm^3
• Polarizability: 37.806957 Å^3
• Polar Surface Area: 96.88 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: -0.25
• LOG S: -3.22
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 4