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

• ChemBase ID: 692096
• Molecular Formular: C13H22N6O3S
• Molecular Mass: 342.41718
• Monoisotopic Mass: 342.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nnnc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C13H22N6O3S/c1-10(2)5-17-3-4-19(12-8-23(21,22)7-11(12)17)13(20)6-18-9-14-15-16-18/h9-12H,3-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: FFASXMDVDMCZRW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.1097867
• LogD (pH = 7.4): -1.6674938
• Log P: -1.6575818
• Molar Refractivity: 95.9713 cm^3
• Polarizability: 33.085354 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.28
• LOG S: -2.77
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4