N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]thiophene-2-carboxamide

• ChemBase ID: 596975
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1sccc1)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O3S/c17-6-2-1-4-11-16(23)20-9-10(8-12(20)14(21)19-11)18-15(22)13-5-3-7-24-13/h3,5,7,10-12H,1-2,4,6,8-9,17H2,(H,18,22)(H,19,21)/t10-,11-,12-/m0/s1
• InChIKey: CTPDDKRENKFYPV-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]thiophene-2-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.047783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6245584
• LogD (pH = 7.4): -3.1939695
• Log P: -0.9549197
• Molar Refractivity: 89.5757 cm^3
• Polarizability: 34.667366 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -0.82
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6