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

• ChemBase ID: 860945
• Molecular Formular: C14H21N3O5S2
• Molecular Mass: 375.46364
• Monoisotopic Mass: 375.09226279
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCOC)c1cnccc1
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C14H21N3O5S2/c1-22-8-7-16-5-6-17(14-11-23(18,19)10-13(14)16)24(20,21)12-3-2-4-15-9-12/h2-4,9,13-14H,5-8,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: UDBOWRLUJAJWEY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.346245 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.6266649
• LogD (pH = 7.4): -1.6112094
• Log P: -1.6110086
• Molar Refractivity: 87.8882 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0
• Log P: -0.22
• LOG S: -0.74