(4aR,7aS)-1-butanoyl-4-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 664723
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)n(ccc3)C)CCN([C@@H]2C1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-3-5-15(21)19-8-9-20(14-11-26(24,25)10-13(14)19)17(23)12-6-4-7-18(2)16(12)22/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: YQOSIUTYAUPTSK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.1233 cm^3
• Polarizability: 37.29478 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.532801
• LogD (pH = 7.4): -1.5328001
• Log P: -1.5328001

供应商提供(Chembridge)

• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -1.41
• LOG S: -2.09