(4aR,7aS)-1-methyl-4-(3-methyl-4-oxo-3,4-dihydrophthalazine-1-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 694484
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N4O4S/c1-19-7-8-21(14-10-26(24,25)9-13(14)19)17(23)15-11-5-3-4-6-12(11)16(22)20(2)18-15/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: RATFOQKZCRZWOZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7982317
• LogD (pH = 7.4): -0.71544015
• Log P: -0.71427566
• Molar Refractivity: 95.2958 cm^3
• Polarizability: 37.09817 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.11
• LOG S: -2.31
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 1