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

• ChemBase ID: 831075
• Molecular Formular: C16H21ClN4O3S
• Molecular Mass: 384.88094
• Monoisotopic Mass: 384.10228923
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccs1)Cl)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C16H21ClN4O3S/c17-10-4-6-25-13(10)15(23)19-9-7-12-14(22)20-11(3-1-2-5-18)16(24)21(12)8-9/h4,6,9,11-12H,1-3,5,7-8,18H2,(H,19,23)(H,20,22)/t9-,11-,12-/m0/s1
• InChIKey: PXJAOPVSQHTUJV-DLOVCJGASA-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]-3-chlorothiophene-2-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.811783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.019134
• LogD (pH = 7.4): -2.551561
• Log P: -0.56395483
• Molar Refractivity: 94.3805 cm^3
• Polarizability: 36.629723 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: -1.42
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6