(4aR,7aS)-1-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 341684
• Molecular Formular: C16H24N4O3S2
• Molecular Mass: 384.51676
• Monoisotopic Mass: 384.12898265
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(nc3)CN3CCCC3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H24N4O3S2/c1-18-6-7-20(13-11-25(22,23)10-12(13)18)16(21)14-8-17-15(24-14)9-19-4-2-3-5-19/h8,12-13H,2-7,9-11H2,1H3/t12-,13+/m1/s1
• InChIKey: SQYUWOFMVLQHDD-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-methyl-4-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.060659
• LogD (pH = 7.4): -0.89267683
• Log P: -0.89015836
• Molar Refractivity: 96.3253 cm^3
• Polarizability: 38.189865 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.73
• LOG S: -2.69
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3