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

• ChemBase ID: 317889
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)OC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(2)10-19-8-9-20(17-12-25(22,23)11-16(17)19)18(21)14-4-6-15(24-3)7-5-14/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: YEBQFEKGWLTBFC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57031536
• LogD (pH = 7.4): 0.97622854
• Log P: 0.9848807
• Molar Refractivity: 96.1295 cm^3
• Polarizability: 38.36229 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -3.27
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4