(4aR,7aS)-1-benzyl-4-(1,3-thiazol-5-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 488751
• Molecular Formular: C17H21N3O2S2
• Molecular Mass: 363.49754
• Monoisotopic Mass: 363.10751893
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3scnc3)CCN2Cc2ccccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)Cc1cncs1
• InChI: InChI=1S/C17H21N3O2S2/c21-24(22)11-16-17(12-24)20(10-15-8-18-13-23-15)7-6-19(16)9-14-4-2-1-3-5-14/h1-5,8,13,16-17H,6-7,9-12H2/t16-,17+/m1/s1
• InChIKey: CUGJUSRPRWSJJF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.63760763
• LogD (pH = 7.4): 1.0485338
• Log P: 1.0573584
• Molar Refractivity: 95.1981 cm^3
• Polarizability: 38.206776 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: 0.17
• LOG S: -0.99
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4