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

• ChemBase ID: 683019
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)OC)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C15H19N3O5S/c1-10(19)17-6-7-18(13-9-24(21,22)8-12(13)17)15(20)11-4-3-5-16-14(11)23-2/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: JAXPLGCURUBLDV-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-(2-methoxypyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-(2-methoxypyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-[(2-methoxy-3-pyridinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6558065
• LogD (pH = 7.4): -1.6557438
• Log P: -1.655743
• Molar Refractivity: 84.8131 cm^3
• Polarizability: 33.60486 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.12
• LOG S: -2.13
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 2