(4aS,7aR)-1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 694341
• Molecular Formular: C14H23N5O4S
• Molecular Mass: 357.42852
• Monoisotopic Mass: 357.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1n(cnn1)CC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1CC
• InChI: InChI=1S/C14H23N5O4S/c1-3-17-10-15-16-13(17)6-18-4-5-19(14(20)7-23-2)12-9-24(21,22)8-11(12)18/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FVFGYMNOGJBDAB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766748
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.8322403
• LogD (pH = 7.4): -2.830863
• Log P: -2.8308454
• Molar Refractivity: 88.4609 cm^3
• Polarizability: 34.570778 Å^3
• Polar Surface Area: 97.63 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: -0.78
• LOG S: -2.45
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 5