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

• ChemBase ID: 544224
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Cl)ccc1)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O3/c19-12-5-3-4-11(8-12)16(24)21-13-9-15-17(25)22-14(6-1-2-7-20)18(26)23(15)10-13/h3-5,8,13-15H,1-2,6-7,9-10,20H2,(H,21,24)(H,22,25)/t13-,14-,15-/m0/s1
• InChIKey: HDNFXSRNESFJFK-KKUMJFAQSA-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-chlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorobenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-chlorobenzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.9326284
• LogD (pH = 7.4): -2.4810634
• Log P: -0.43653068
• Molar Refractivity: 97.4906 cm^3
• Polarizability: 37.84335 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.716481
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 1.0
• LOG S: -1.48
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3