(4aS,7aR)-1-(5-phenylpentanoyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 644212
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)CCCCc2ccccc2)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N2O4S/c1-2-19(23)21-12-13-22(18-15-27(25,26)14-17(18)21)20(24)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3/t17-,18+/m1/s1
• InChIKey: ANVGAKQSNCMKOL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(5-phenylpentanoyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(5-phenylpentanoyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(5-phenylpentanoyl)-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1395497
• LogD (pH = 7.4): 1.1395503
• Log P: 1.1395503
• Molar Refractivity: 102.6746 cm^3
• Polarizability: 41.194317 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.76
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 6