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

• ChemBase ID: 756646
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)C)OC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)10-20-7-8-21(17-12-26(23,24)11-16(17)20)19(22)15-6-5-14(3)18(9-15)25-4/h5-6,9,13,16-17H,7-8,10-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: OTXFRDLMYICKGO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0865344
• LogD (pH = 7.4): 1.4897394
• Log P: 1.4983021
• Molar Refractivity: 101.1707 cm^3
• Polarizability: 40.124336 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: 2.14
• LOG S: -3.8
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4