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

• ChemBase ID: 441587
• Molecular Formular: C21H26ClN5O2
• Molecular Mass: 415.91644
• Monoisotopic Mass: 415.17750278
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H26ClN5O2/c1-13(2)6-18-21(29)26-12-16(8-19(26)20(28)25-18)23-9-14-10-24-27(11-14)17-5-3-4-15(22)7-17/h3-5,7,10-11,13,16,18-19,23H,6,8-9,12H2,1-2H3,(H,25,28)/t16-,18+,19-/m0/s1
• InChIKey: MTDGACYYLOMJKI-UHOSZYNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.171527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6082565
• LogD (pH = 7.4): 1.1112517
• Log P: 2.046075
• Molar Refractivity: 111.4866 cm^3
• Polarizability: 43.864193 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -2.62
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5