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

• ChemBase ID: 729357
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(Cl)ccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-29-18-7-5-14(6-8-18)10-19-22(28)26-13-17(11-20(26)21(27)25-19)24-12-15-3-2-4-16(23)9-15/h2-9,17,19-20,24H,10-13H2,1H3,(H,25,27)/t17-,19-,20-/m0/s1
• InChIKey: AGZUZYMCKKIIDX-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.480454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72149974
• LogD (pH = 7.4): 0.87612
• Log P: 2.0694983
• Molar Refractivity: 110.5335 cm^3
• Polarizability: 43.372864 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -2.04
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5