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

• ChemBase ID: 782808
• Molecular Formular: C17H25N3O4S2
• Molecular Mass: 399.5281
• Monoisotopic Mass: 399.1286483
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC1)Cc1ccccc1)CS(=O)(=O)C2)N1CCCC1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H25N3O4S2/c21-25(22)13-16-17(14-25)20(26(23,24)19-8-4-5-9-19)11-10-18(16)12-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m1/s1
• InChIKey: PFGIXSPPKABQMO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3767248
• LogD (pH = 7.4): -0.33981007
• Log P: -0.33931854
• Molar Refractivity: 99.5743 cm^3
• Polarizability: 40.978615 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.38
• LOG S: -2.09
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2