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

• ChemBase ID: 791828
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccncc3)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H23N3O3S/c1-14-2-3-16(24-14)11-21-9-8-20(10-15-4-6-19-7-5-15)17-12-25(22,23)13-18(17)21/h2-7,17-18H,8-13H2,1H3/t17-,18+/m0/s1
• InChIKey: LXAGVHKFBOUMDQ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.08
• LOG S: 0.4
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 95.5893 cm^3
• Polarizability: 38.161983 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.17379238
• LogD (pH = 7.4): 0.29755053
• Log P: 0.30826175