(3S,7S,8aS)-3-(4-aminobutyl)-7-{[(3-methoxyphenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 744790
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(OC)ccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)OC
• InChI: InChI=1S/C19H28N4O3/c1-26-15-6-4-5-13(9-15)11-21-14-10-17-18(24)22-16(7-2-3-8-20)19(25)23(17)12-14/h4-6,9,14,16-17,21H,2-3,7-8,10-12,20H2,1H3,(H,22,24)/t14-,16-,17-/m0/s1
• InChIKey: DQGKCKOZGYZCNT-XIRDDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-(4-aminobutyl)-7-{[(3-methoxyphenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-(4-aminobutyl)-7-{[(3-methoxyphenyl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-(4-aminobutyl)-7-[(3-methoxybenzyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.261446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.14757
• LogD (pH = 7.4): -4.1321507
• Log P: -0.44777107
• Molar Refractivity: 98.4219 cm^3
• Polarizability: 38.961586 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.62
• LOG S: 0.47
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7