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

• ChemBase ID: 575929
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]cc(c3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C15H23N3O3S/c1-3-4-17-5-6-18(14-10-22(20,21)9-13(14)17)15(19)12-7-11(2)8-16-12/h7-8,13-14,16H,3-6,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: BERHXOQCBCJVNO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04125887
• LogD (pH = 7.4): 0.2866585
• Log P: 0.29088575
• Molar Refractivity: 84.8722 cm^3
• Polarizability: 33.495083 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.61
• LOG S: -2.36
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3