2-[(4aS,7aR)-4-(morpholine-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 369812
• Molecular Formular: C13H21N3O6S
• Molecular Mass: 347.38734
• Monoisotopic Mass: 347.11510641
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N3CCOCC3)CCN([C@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C13H21N3O6S/c17-12(18)7-15-1-2-16(11-9-23(20,21)8-10(11)15)13(19)14-3-5-22-6-4-14/h10-11H,1-9H2,(H,17,18)/t10-,11+/m0/s1
• InChIKey: NEVJYDCSGWFOET-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9686388
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.7131567
• LogD (pH = 7.4): -5.9134
• Log P: -4.412427
• Molar Refractivity: 78.8808 cm^3
• Polarizability: 31.993908 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.91
• LOG S: -4.34
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 2