(4aS,7aR)-1-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 377635
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: [C@H]1(C(=O)N2[C@@H]3[C@H](N(c4ncccn4)CC2)CS(=O)(=O)C3)[C@H]2[C@@H]1CNC2
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H21N5O3S/c22-15(14-10-6-17-7-11(10)14)20-4-5-21(16-18-2-1-3-19-16)13-9-25(23,24)8-12(13)20/h1-3,10-14,17H,4-9H2/t10-,11+,12-,13+,14+/m0/s1
• InChIKey: RWGDBUHZUMESIW-MEBFFEOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -5.068558
• LogD (pH = 7.4): -4.8248353
• Log P: -1.8288695
• Molar Refractivity: 90.731 cm^3
• Polarizability: 35.865788 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -2.49
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2