(4aS,7aR)-1-[(3E)-pent-3-enoyl]-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 509004
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H21N3O4S/c1-2-3-7-16(21)19-9-10-20(15-12-25(23,24)11-14(15)19)17(22)13-6-4-5-8-18-13/h2-6,8,14-15H,7,9-12H2,1H3/b3-2+/t14-,15+/m0/s1
• InChIKey: VXEZTMQHLLFYDG-MQQKUOPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(3E)-pent-3-enoyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(3E)-pent-3-enoyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3E)-3-pentenoyl]-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47894287
• LogD (pH = 7.4): -0.47892767
• Log P: -0.47892746
• Molar Refractivity: 92.6099 cm^3
• Polarizability: 36.282913 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.44
• LOG S: -2.78
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 3