(4aR,7aS)-1-methyl-4-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 533988
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: c1(c(=O)n(c(c(c1)C)C)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)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C16H23N3O4S/c1-10-7-12(15(20)18(4)11(10)2)16(21)19-6-5-17(3)13-8-24(22,23)9-14(13)19/h7,13-14H,5-6,8-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: JQCMALUOJASEKM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methyl-4-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methyl-4-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 1,5,6-trimethyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5767316
• LogD (pH = 7.4): -1.4610583
• Log P: -1.4593649
• Molar Refractivity: 91.7253 cm^3
• Polarizability: 35.71189 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.7
• LOG S: -2.49
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 1