(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-[(quinolin-5-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 746718
• Molecular Formular: C26H25N5O2
• Molecular Mass: 439.509
• Monoisotopic Mass: 439.20082507
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c2c(nccc2)ccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@H]1C[C@@H](C2)NCc1cccc2c1cccn2
• InChI: InChI=1S/C26H25N5O2/c32-25-24-12-18(28-13-16-5-3-9-21-19(16)7-4-10-27-21)15-31(24)26(33)23(30-25)11-17-14-29-22-8-2-1-6-20(17)22/h1-10,14,18,23-24,28-29H,11-13,15H2,(H,30,32)/t18-,23-,24-/m0/s1
• InChIKey: CHZCADYWNVGPJJ-NWVWQQAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-[(quinolin-5-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-[(quinolin-5-ylmethyl)amino]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-[(5-quinolinylmethyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.278804
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0778283
• LogD (pH = 7.4): 0.29236028
• Log P: 2.0148447
• Molar Refractivity: 124.2733 cm^3
• Polarizability: 50.83213 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 2.3
• LOG S: -2.52