(4aS,7aR)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 665346
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(ncc3)C(C)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-4-7-20-8-9-21(15-11-25(23,24)10-14(15)20)17(22)13-5-6-18-16(19-13)12(2)3/h5-6,12,14-15H,4,7-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CZHQEXGWMFENSG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-isopropylpyrimidine-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(2-isopropyl-4-pyrimidinyl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7001288
• LogD (pH = 7.4): 0.8775203
• Log P: 0.8803231
• Molar Refractivity: 95.3128 cm^3
• Polarizability: 37.692245 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.51
• LOG S: -2.31
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4