3-[(4aR,7aS)-4-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 506056
• Molecular Formular: C15H23N3O5S
• Molecular Mass: 357.42522
• Monoisotopic Mass: 357.13584185
• SMILES: [C@H]1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CCC(=O)O)CC2)[C@H]2[C@@H]1CNC2
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H23N3O5S/c19-13(20)1-2-17-3-4-18(12-8-24(22,23)7-11(12)17)15(21)14-9-5-16-6-10(9)14/h9-12,14,16H,1-8H2,(H,19,20)/t9-,10+,11-,12+,14+/m1/s1
• InChIKey: QZKOGBMRRYREKD-MOWSAHLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aR,7aS)-4-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(4aR,7aS)-4-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• Synonyms: 3-[(4aR*,7aS*)-4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7805138
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.5068583
• LogD (pH = 7.4): -5.2367306
• Log P: -5.233653
• Molar Refractivity: 84.4062 cm^3
• Polarizability: 34.5384 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.73
• LOG S: -1.64
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4