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

• ChemBase ID: 524992
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cnccc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1)C1CCC1
• InChI: InChI=1S/C17H21N3O4S/c21-16(12-3-1-4-12)19-7-8-20(15-11-25(23,24)10-14(15)19)17(22)13-5-2-6-18-9-13/h2,5-6,9,12,14-15H,1,3-4,7-8,10-11H2/t14-,15+/m1/s1
• InChIKey: GDXODMXFZSTBSN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8730748
• LogD (pH = 7.4): -0.8682267
• Log P: -0.8681644
• Molar Refractivity: 90.0366 cm^3
• Polarizability: 35.81365 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.15
• LOG S: -2.18
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2