(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 402455
• Molecular Formular: C15H19N3O6S
• Molecular Mass: 369.39286
• Monoisotopic Mass: 369.09945634
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C15H19N3O6S/c1-24-7-13(20)17-5-6-18(11-9-25(22,23)8-10(11)17)15(21)14-12(19)3-2-4-16-14/h2-4,10-11,19H,5-9H2,1H3/t10-,11+/m1/s1
• InChIKey: PAOMDVGMLAGODH-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5167575
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5384778
• LogD (pH = 7.4): -1.7736135
• Log P: -1.5343659
• Molar Refractivity: 86.0987 cm^3
• Polarizability: 34.291454 Å^3
• Polar Surface Area: 117.11 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: -1.3
• LOG S: -2.09
• Polar Surface Area: 117.11 Å^2
• Rotatable Bonds: 3