(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 393020
• Molecular Formular: C15H25N5O4S
• Molecular Mass: 371.4551
• Monoisotopic Mass: 371.16272531
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(no1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C(C)C)N(C)C
• InChI: InChI=1S/C15H25N5O4S/c1-10(2)14-16-13(24-17-14)7-19-5-6-20(15(21)18(3)4)12-9-25(22,23)8-11(12)19/h10-12H,5-9H2,1-4H3/t11-,12+/m0/s1
• InChIKey: DQLVXFZPWYXJLY-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.23725078
• LogD (pH = 7.4): -0.2356112
• Log P: -0.23559025
• Molar Refractivity: 92.1032 cm^3
• Polarizability: 36.035706 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.56
• LOG S: -2.39
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 3