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

• ChemBase ID: 518358
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCOCC3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C1CCOCC1
• InChI: InChI=1S/C18H25N3O4S/c22-18(14-4-9-25-10-5-14)21-8-7-20(11-15-3-1-2-6-19-15)16-12-26(23,24)13-17(16)21/h1-3,6,14,16-17H,4-5,7-13H2/t16-,17+/m1/s1
• InChIKey: DQQXDIGMRSDVPD-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-pyridinylmethyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.971194
• LogD (pH = 7.4): -0.9469656
• Log P: -0.9466473
• Molar Refractivity: 95.9358 cm^3
• Polarizability: 38.8333 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.75
• LOG S: -1.34
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 3