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

• ChemBase ID: 546871
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5O3S/c22-16(13-3-6-18-19-13)21-8-7-20(9-12-1-4-17-5-2-12)14-10-25(23,24)11-15(14)21/h1-6,14-15H,7-11H2,(H,18,19)/t14-,15+/m1/s1
• InChIKey: GFGDXQIMQJMWRG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.285413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.953514
• LogD (pH = 7.4): -0.9061237
• Log P: -0.9049162
• Molar Refractivity: 91.6932 cm^3
• Polarizability: 35.87989 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.28
• LOG S: 0.1
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3