(4aS,7aR)-1-(2-methoxy-5-methylbenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 536537
• Molecular Formular: C19H26N2O5S
• Molecular Mass: 394.48514
• Monoisotopic Mass: 394.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)C)OC)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)C
• InChI: InChI=1S/C19H26N2O5S/c1-12(2)18(22)20-7-8-21(16-11-27(24,25)10-15(16)20)19(23)14-9-13(3)5-6-17(14)26-4/h5-6,9,12,15-16H,7-8,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: QVTBZXYNBBYTLT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-methoxy-5-methylbenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-methoxy-5-methylbenzoyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyryl-4-(2-methoxy-5-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.7
• LOG S: -2.67
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 100.8991 cm^3
• Polarizability: 39.857193 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7244148
• LogD (pH = 7.4): 0.72441536
• Log P: 0.72441536