2-{4-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N-tert-butylacetamide

• ChemBase ID: 626990
• Molecular Formular: C18H33N5O2
• Molecular Mass: 351.48692
• Monoisotopic Mass: 351.26342532
• SMILES: [C@@]12(C(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C18H33N5O2/c1-17(2,3)20-15(24)11-22-5-7-23(8-6-22)16(25)18-12-19-9-14(18)10-21(4)13-18/h14,19H,5-13H2,1-4H3,(H,20,24)/t14-,18-/m1/s1
• InChIKey: DKOFNOYDFZTHSV-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N-tert-butylacetamide
• IUPAC Traditional name: 2-{4-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N-tert-butylacetamide
• Synonyms: N-(tert-butyl)-2-(4-{[(3aR*,6aR*)-2-methylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}piperazin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.418377
• LogD (pH = 7.4): -5.04645
• Log P: -1.4998058
• Molar Refractivity: 98.6378 cm^3
• Polarizability: 38.698414 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.26
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 4