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

• ChemBase ID: 477576
• Molecular Formular: C17H21N3O2S2
• Molecular Mass: 363.49754
• Monoisotopic Mass: 363.10751893
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cscc3)CCN2Cc2cnccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cccnc1)Cc1cscc1
• InChI: InChI=1S/C17H21N3O2S2/c21-24(22)12-16-17(13-24)20(10-15-3-7-23-11-15)6-5-19(16)9-14-2-1-4-18-8-14/h1-4,7-8,11,16-17H,5-6,9-10,12-13H2/t16-,17+/m1/s1
• InChIKey: AFWNPQIAIQLPPO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29461
• LogD (pH = 7.4): 0.81593454
• Log P: 0.82889575
• Molar Refractivity: 95.1545 cm^3
• Polarizability: 38.18113 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.13
• LOG S: 0.35