(4aS,7aR)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 700760
• Molecular Formular: C14H22N4O4S2
• Molecular Mass: 374.47888
• Monoisotopic Mass: 374.1082472
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc(sc3)N)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C14H22N4O4S2/c15-14-16-10(7-23-14)1-2-13(20)18-4-3-17(5-6-19)11-8-24(21,22)9-12(11)18/h7,11-12,19H,1-6,8-9H2,(H2,15,16)/t11-,12+/m1/s1
• InChIKey: WKTNKJXXGQOGCI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.562201
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1217425
• LogD (pH = 7.4): -1.9810433
• Log P: -1.9790864
• Molar Refractivity: 89.8251 cm^3
• Polarizability: 35.733597 Å^3
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.91
• LOG S: -2.46
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 5