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

• ChemBase ID: 659136
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(ncc3)N)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccnc(c1)N)C(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-10(2)15(21)19-5-6-20(13-9-25(23,24)8-12(13)19)16(22)11-3-4-18-14(17)7-11/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H2,17,18)/t12-,13+/m1/s1
• InChIKey: LTYVMXMJBNOWRT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2016718
• LogD (pH = 7.4): -1.0852002
• Log P: -1.0834756
• Molar Refractivity: 92.2517 cm^3
• Polarizability: 35.85987 Å^3
• Polar Surface Area: 113.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.09
• LOG S: -2.25
• Polar Surface Area: 113.67 Å^2
• Rotatable Bonds: 2