(4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-thiazol-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 471242
• Molecular Formular: C15H21N3O3S2
• Molecular Mass: 355.47554
• Monoisotopic Mass: 355.10243355
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nccs1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccs1)C1CCC1
• InChI: InChI=1S/C15H21N3O3S2/c19-15(11-2-1-3-11)18-6-5-17(8-14-16-4-7-22-14)12-9-23(20,21)10-13(12)18/h4,7,11-13H,1-3,5-6,8-10H2/t12-,13+/m0/s1
• InChIKey: CTXNGTAQBGVNRQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-thiazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-thiazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(1,3-thiazol-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27898213
• LogD (pH = 7.4): -0.27517715
• Log P: -0.27512842
• Molar Refractivity: 86.3998 cm^3
• Polarizability: 35.020565 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -3.06
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3