(4aR,7aS)-1-(2-methylpropyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 775314
• Molecular Formular: C14H24N6O3S
• Molecular Mass: 356.44376
• Monoisotopic Mass: 356.16305966
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3nnnc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C14H24N6O3S/c1-11(2)7-18-5-6-20(13-9-24(22,23)8-12(13)18)14(21)3-4-19-10-15-16-17-19/h10-13H,3-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: ZNXCCKWPHOWSTL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropyl)-4-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-[3-(1H-tetrazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.921429
• LogD (pH = 7.4): -1.4322742
• Log P: -1.4205691
• Molar Refractivity: 100.6707 cm^3
• Polarizability: 34.910217 Å^3
• Polar Surface Area: 101.29 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: -0.11
• LOG S: -3.02
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5