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

• ChemBase ID: 594003
• Molecular Formular: C15H18ClN3O3
• Molecular Mass: 323.77472
• Monoisotopic Mass: 323.10366913
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(Cl)cccc1)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O3/c16-11-4-2-1-3-9(11)6-17-10-5-13-14(21)18-12(8-20)15(22)19(13)7-10/h1-4,10,12-13,17,20H,5-8H2,(H,18,21)/t10-,12+,13-/m0/s1
• InChIKey: DNAOVOORFDTNDB-UHTWSYAYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: 0.25

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.096506
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.868668
• LogD (pH = 7.4): -1.1364096
• Log P: -0.42752478
• Molar Refractivity: 80.995 cm^3
• Polarizability: 31.94482 Å^3
• Polar Surface Area: 81.67 Å^2