propyl (4aR,7aS)-4-(3-ethyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase ID: 370757
• Molecular Formular: C16H23N3O6S
• Molecular Mass: 385.43532
• Monoisotopic Mass: 385.13075647
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3onc(c3)CC)CCN([C@@H]2C1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)CC
• InChI: InChI=1S/C16H23N3O6S/c1-3-7-24-16(21)19-6-5-18(12-9-26(22,23)10-13(12)19)15(20)14-8-11(4-2)17-25-14/h8,12-13H,3-7,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: CYCWXFBHUGCDRZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (4aR,7aS)-4-(3-ethyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: propyl (4aR,7aS)-4-(3-ethyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: propyl (4aR*,7aS*)-4-[(3-ethyl-5-isoxazolyl)carbonyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2597837
• LogD (pH = 7.4): -0.25978288
• Log P: -0.25978288
• Molar Refractivity: 91.6274 cm^3
• Polarizability: 36.027264 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.09
• LOG S: -2.39
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 5