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

• ChemBase ID: 573518
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnccc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H23N3O3S/c1-21-8-7-17-5-6-18(10-13-3-2-4-16-9-13)15-12-22(19,20)11-14(15)17/h2-4,9,14-15H,5-8,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: ZMXRQZGRAAVOQQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3289939
• LogD (pH = 7.4): -0.73918194
• Log P: -0.7229948
• Molar Refractivity: 84.4796 cm^3
• Polarizability: 34.320564 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.4
• LOG S: 0.49
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5