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

• ChemBase ID: 737779
• Molecular Formular: C17H26N2O4S2
• Molecular Mass: 386.52934
• Monoisotopic Mass: 386.13339932
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2)c1c(C)cccc1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ccccc1C)C
• InChI: InChI=1S/C17H26N2O4S2/c1-13(2)10-18-8-9-19(16-12-24(20,21)11-15(16)18)25(22,23)17-7-5-4-6-14(17)3/h4-7,13,15-16H,8-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HNTGYLNNFLYDTA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2812003
• LogD (pH = 7.4): 1.4094571
• Log P: 1.4113638
• Molar Refractivity: 97.787 cm^3
• Polarizability: 40.05958 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: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.56
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3