(4aR,7aS)-1-methanesulfonyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 451706
• Molecular Formular: C13H19N3O5S2
• Molecular Mass: 361.43706
• Monoisotopic Mass: 361.07661272
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C13H19N3O5S2/c1-9-5-10(14-6-9)13(17)15-3-4-16(22(2,18)19)12-8-23(20,21)7-11(12)15/h5-6,11-12,14H,3-4,7-8H2,1-2H3/t11-,12+/m0/s1
• InChIKey: JRFUCPQIAMEFGG-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methanesulfonyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methanesulfonyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8665116
• LogD (pH = 7.4): -1.8665115
• Log P: -1.8665115
• Molar Refractivity: 83.4718 cm^3
• Polarizability: 33.758595 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.19
• LOG S: -1.27
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 1