(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 740047
• Molecular Formular: C16H24N2O2S2
• Molecular Mass: 340.50396
• Monoisotopic Mass: 340.12792002
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccs3)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccsc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H24N2O2S2/c1-12-4-7-21-16(12)9-18-6-5-17(8-13-2-3-13)14-10-22(19,20)11-15(14)18/h4,7,13-15H,2-3,5-6,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: BXYUPFLRPMVODW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5088548
• LogD (pH = 7.4): 1.6668005
• Log P: 1.7485331
• Molar Refractivity: 89.4661 cm^3
• Polarizability: 36.04697 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -1.85
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4