5-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase ID: 652120
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H24N4/c1-17(2)15-5-4-12(6-16-15)7-19-10-13-8-18(3)9-14(13)11-19/h4-6,13-14H,7-11H2,1-3H3/t13-,14+
• InChIKey: ULFWETDPJJXEFX-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-N,N-dimethylpyridin-2-amine
• Synonyms: N,N-dimethyl-5-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.170662
• LogD (pH = 7.4): -1.7540708
• Log P: 0.9722945
• Molar Refractivity: 80.7954 cm^3
• Polarizability: 30.587774 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.9
• LOG S: -0.86
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3