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

• ChemBase ID: 624898
• Molecular Formular: C15H21N3O4S2
• Molecular Mass: 371.47494
• Monoisotopic Mass: 371.09734817
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC3CC3)CC1)CS(=O)(=O)C2)c1cnccc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2S(=O)(=O)c1cccnc1)CC1CC1
• InChI: InChI=1S/C15H21N3O4S2/c19-23(20)10-14-15(11-23)18(7-6-17(14)9-12-3-4-12)24(21,22)13-2-1-5-16-8-13/h1-2,5,8,12,14-15H,3-4,6-7,9-11H2/t14-,15+/m1/s1
• InChIKey: GYPPBDOCEQNMTG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.85859114
• LogD (pH = 7.4): -0.78448737
• Log P: -0.7834559
• Molar Refractivity: 88.7867 cm^3
• Polarizability: 36.72405 Å^3
• Polar Surface Area: 87.65 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: 0.93
• LOG S: -1.7
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 3