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

• ChemBase ID: 319407
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c3c(ccc1)cccc3)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c23-11-4-3-10-18-22(29)26-13-15(12-19(26)21(28)25-18)24-20(27)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15,18-19H,3-4,10-13,23H2,(H,24,27)(H,25,28)/t15-,18-,19-/m0/s1
• InChIKey: HXSJETHMUODLCK-SNRMKQJTSA-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]naphthalene-1-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-1-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.266916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5481477
• LogD (pH = 7.4): -2.1227741
• Log P: 0.22388344
• Molar Refractivity: 109.136 cm^3
• Polarizability: 43.407143 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: 1.26
• LOG S: -1.6
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6