(4aS,7aR)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 340487
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccc(c3)C)C)CCN2Cc2ncccc2)C1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C21H27N3O2S/c1-16-6-7-17(2)18(11-16)12-23-9-10-24(13-19-5-3-4-8-22-19)21-15-27(25,26)14-20(21)23/h3-8,11,20-21H,9-10,12-15H2,1-2H3/t20-,21+/m0/s1
• InChIKey: JKQMKOBITUVOKZ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2,5-dimethylbenzyl)-4-(2-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2773125
• LogD (pH = 7.4): 2.1229331
• Log P: 2.1567686
• Molar Refractivity: 107.6089 cm^3
• Polarizability: 43.048862 Å^3
• Polar Surface Area: 53.51 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: 1.38
• LOG S: -0.88
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4