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

• ChemBase ID: 683662
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)OC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-12(2)9-19-6-7-20(15-11-25(22,23)10-14(15)19)17(21)13-4-5-18-16(8-13)24-3/h4-5,8,12,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CSQHDFRVKBFLRY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.009292275
• LogD (pH = 7.4): 0.35487702
• Log P: 0.3616658
• Molar Refractivity: 94.2861 cm^3
• Polarizability: 37.499306 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.1
• LOG S: -2.82
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4