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

• ChemBase ID: 764727
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)[nH]c(c3)CC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-4-14-7-13(8-17(22)19-14)18(23)21-6-5-20(9-12(2)3)15-10-26(24,25)11-16(15)21/h7-8,12,15-16H,4-6,9-11H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: INZUKOQBIQOWQT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 6-ethyl-4-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.937914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.825834
• LogD (pH = 7.4): -0.32410353
• Log P: -0.3117659
• Molar Refractivity: 100.7397 cm^3
• Polarizability: 39.376568 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -3.55
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 4