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

• ChemBase ID: 737391
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]cc(c3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C14H19N3O4S/c1-9-5-11(15-6-9)14(19)17-4-3-16(10(2)18)12-7-22(20,21)8-13(12)17/h5-6,12-13,15H,3-4,7-8H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SOSIWSOOAQVGGS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3615505
• LogD (pH = 7.4): -1.3615503
• Log P: -1.3615502
• Molar Refractivity: 79.8708 cm^3
• Polarizability: 31.418928 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.29
• LOG S: -0.93
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1