3-[(4aR,7aS)-4-(morpholine-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 516000
• Molecular Formular: C14H23N3O6S
• Molecular Mass: 361.41392
• Monoisotopic Mass: 361.13075647
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCOCC3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H23N3O6S/c18-13(19)1-2-15-3-4-17(12-10-24(21,22)9-11(12)15)14(20)16-5-7-23-8-6-16/h11-12H,1-10H2,(H,18,19)/t11-,12+/m1/s1
• InChIKey: RNIPYXPCPZTJHT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aR,7aS)-4-(morpholine-4-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(4aR,7aS)-4-(morpholine-4-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• Synonyms: 3-[(4aR*,7aS*)-4-(morpholin-4-ylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8277028
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.605073
• LogD (pH = 7.4): -5.728529
• Log P: -4.31561
• Molar Refractivity: 83.5802 cm^3
• Polarizability: 33.810024 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.3
• LOG S: -2.04
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 3