(4aR,7aS)-4-(2-methoxypyridine-3-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 494599
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)OC)CCN([C@@H]2C1)C(=O)N(C)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H22N4O5S/c1-18(2)16(22)20-8-7-19(12-9-26(23,24)10-13(12)20)15(21)11-5-4-6-17-14(11)25-3/h4-6,12-13H,7-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: XLGNKDBEXCMMDE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-(2-methoxypyridine-3-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-(2-methoxypyridine-3-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-[(2-methoxy-3-pyridinyl)carbonyl]-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): -1.542
• LogD (pH = 7.4): -1.5419372
• Log P: -1.5419365
• Molar Refractivity: 93.2832 cm^3
• Polarizability: 36.590134 Å^3
• Polar Surface Area: 100.12 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: -0.66
• LOG S: -2.73
• Polar Surface Area: 100.12 Å^2
• Rotatable Bonds: 2