(4aR,7aS)-1-(2-methylpropyl)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 581467
• Molecular Formular: C18H25N5O3S
• Molecular Mass: 391.4878
• Monoisotopic Mass: 391.16781069
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(nn3)c3cnccc3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)c1cccnc1)C
• InChI: InChI=1S/C18H25N5O3S/c1-13(2)9-22-6-7-23(16-12-27(24,25)11-15(16)22)10-17-20-21-18(26-17)14-4-3-5-19-8-14/h3-5,8,13,15-16H,6-7,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VKVPEHDLGHOJOF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropyl)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropyl)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2962563
• LogD (pH = 7.4): -0.39266613
• Log P: -0.3523397
• Molar Refractivity: 112.5345 cm^3
• Polarizability: 40.873993 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.13
• LOG S: -1.16
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5