(4aR,7aS)-1-acetyl-4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 445369
• Molecular Formular: C13H20N6O4S
• Molecular Mass: 356.4007
• Monoisotopic Mass: 356.12667415
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnn(c3)CCN)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C13H20N6O4S/c1-9(20)18-4-5-19(12-8-24(22,23)7-11(12)18)13(21)10-6-17(3-2-14)16-15-10/h6,11-12H,2-5,7-8,14H2,1H3/t11-,12+/m1/s1
• InChIKey: UOGLKIRDBDCPEU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-(4-{[(4aS*,7aR*)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -6.239002
• LogD (pH = 7.4): -5.4112573
• Log P: -3.2390063
• Molar Refractivity: 95.0315 cm^3
• Polarizability: 33.116596 Å^3
• Polar Surface Area: 131.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -4.09
• LOG S: 0.38
• Polar Surface Area: 131.49 Å^2
• Rotatable Bonds: 3