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

• ChemBase ID: 316679
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)Cc2cc(c(cc2)C)C)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N2O4S/c1-4-18(22)20-7-8-21(17-12-26(24,25)11-16(17)20)19(23)10-15-6-5-13(2)14(3)9-15/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: SVHSXTRWNWWFPO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(3,4-dimethylphenyl)acetyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(3,4-dimethylphenyl)acetyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3,4-dimethylphenyl)acetyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8326869
• LogD (pH = 7.4): 0.8326871
• Log P: 0.83268714
• Molar Refractivity: 98.954 cm^3
• Polarizability: 39.28091 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.27
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3