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

• ChemBase ID: 497102
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O4S/c1-13(2)18(22)20-9-8-19(15-11-25(23,24)12-16(15)20)17(21)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KOSILYZISSXJAV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34883013
• LogD (pH = 7.4): 0.3488306
• Log P: 0.3488306
• Molar Refractivity: 93.4461 cm^3
• Polarizability: 37.596756 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: 0.97
• LOG S: -2.69
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3