(4aS,7aR)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 327208
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3noc4c3cccc4)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-2-7-20-8-9-21(16-12-26(23,24)11-15(16)20)18(22)10-14-13-5-3-4-6-17(13)25-19-14/h3-6,15-16H,2,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: PAXCXCHQDYSNOR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(1,2-benzisoxazol-3-ylacetyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26843002
• LogD (pH = 7.4): 0.5225902
• Log P: 0.52701813
• Molar Refractivity: 96.6438 cm^3
• Polarizability: 39.556747 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -2.94
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4