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

• ChemBase ID: 858476
• Molecular Formular: C18H23N3O2S2
• Molecular Mass: 377.52412
• Monoisotopic Mass: 377.12316899
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccs3)C)CCN2Cc2ccncc2)C1
• Canonical SMILES: Cc1ccsc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H23N3O2S2/c1-14-4-9-24-18(14)11-21-8-7-20(10-15-2-5-19-6-3-15)16-12-25(22,23)13-17(16)21/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17+/m1/s1
• InChIKey: LBRGBEWJMAMQGY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.51700085
• LogD (pH = 7.4): 1.4339527
• Log P: 1.4747566
• Molar Refractivity: 99.9798 cm^3
• Polarizability: 39.93875 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: 0.59
• LOG S: -0.15
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4