(4aS,7aR)-1-(3-aminopropanoyl)-4-benzyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 573342
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCN)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: NCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C16H23N3O3S/c17-7-6-16(20)19-9-8-18(10-13-4-2-1-3-5-13)14-11-23(21,22)12-15(14)19/h1-5,14-15H,6-12,17H2/t14-,15+/m1/s1
• InChIKey: IWORPHJOISAHMA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-aminopropanoyl)-4-benzyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-aminopropanoyl)-4-benzyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxo-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8813257
• LogD (pH = 7.4): -2.2564507
• Log P: -0.9185697
• Molar Refractivity: 87.9233 cm^3
• Polarizability: 35.73229 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -2.98
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4