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

• ChemBase ID: 683562
• Molecular Formular: C16H22N2O3S2
• Molecular Mass: 354.48748
• Monoisotopic Mass: 354.10718457
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1cscc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cscc1)C1CCC1
• InChI: InChI=1S/C16H22N2O3S2/c19-16(13-2-1-3-13)18-6-5-17(8-12-4-7-22-9-12)14-10-23(20,21)11-15(14)18/h4,7,9,13-15H,1-3,5-6,8,10-11H2/t14-,15+/m0/s1
• InChIKey: KYYJYOOPLWLYOH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7020627
• LogD (pH = 7.4): 0.77237993
• Log P: 0.7733543
• Molar Refractivity: 88.9702 cm^3
• Polarizability: 35.853836 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.8
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3