4-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 588501
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: n1(ncc(c1)CN1C[C@@H]2[C@H](C1)CN(C2)C)C(C)C
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C14H24N4/c1-11(2)18-6-12(4-15-18)5-17-9-13-7-16(3)8-14(13)10-17/h4,6,11,13-14H,5,7-10H2,1-3H3/t13-,14+
• InChIKey: PKIGRVBMEHGWRC-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-1-isopropylpyrazole
• Synonyms: (3aR*,6aS*)-2-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-5-methyloctahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.161086
• LogD (pH = 7.4): -1.861974
• Log P: 0.68870854
• Molar Refractivity: 86.281 cm^3
• Polarizability: 28.908562 Å^3
• Polar Surface Area: 24.3 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: 0.54
• LOG S: -0.47
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3