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

• ChemBase ID: 361423
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)C3CC3)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)C1CC1
• InChI: InChI=1S/C16H19N3O4S/c20-15(11-4-5-11)18-7-8-19(14-10-24(22,23)9-13(14)18)16(21)12-3-1-2-6-17-12/h1-3,6,11,13-14H,4-5,7-10H2/t13-,14+/m0/s1
• InChIKey: RGBSUFSYUFPRAY-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.92689824
• LogD (pH = 7.4): -0.926883
• Log P: -0.9268828
• Molar Refractivity: 85.0636 cm^3
• Polarizability: 33.99106 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: -1.43
• LOG S: -1.84
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2