N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase ID: 501698
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1sc3c(c1)CCCCC3)C2
• Canonical SMILES: O=C1NCC(=O)N2[C@H]1C[C@H](C2)NC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H21N3O3S/c21-15-8-18-16(22)12-7-11(9-20(12)15)19-17(23)14-6-10-4-2-1-3-5-13(10)24-14/h6,11-12H,1-5,7-9H2,(H,18,22)(H,19,23)/t11-,12+/m1/s1
• InChIKey: VUNMMIJLNRYGJL-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.803488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9914467
• LogD (pH = 7.4): 0.9912967
• Log P: 0.99144864
• Molar Refractivity: 89.7909 cm^3
• Polarizability: 34.09841 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2