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

• ChemBase ID: 691004
• Molecular Formular: C18H27N3O5S
• Molecular Mass: 397.48908
• Monoisotopic Mass: 397.16714198
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(cc3)C(C)(C)C)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N3O5S/c1-18(2,3)19-6-5-13(9-19)17(23)21-8-7-20(16(22)10-26-4)14-11-27(24,25)12-15(14)21/h5-6,9,14-15H,7-8,10-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: CFAHDQXUWMOBCP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766459
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6914587
• LogD (pH = 7.4): -0.69145864
• Log P: -0.6914586
• Molar Refractivity: 100.1078 cm^3
• Polarizability: 39.460106 Å^3
• Polar Surface Area: 88.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.85
• LOG S: -2.68
• Polar Surface Area: 88.92 Å^2
• Rotatable Bonds: 4