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

• ChemBase ID: 526007
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: n1(ncc(c1)CN1C[C@H]2[C@H](N(CC2)C)C1)C(C)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C14H24N4/c1-11(2)18-8-12(6-15-18)7-17-9-13-4-5-16(3)14(13)10-17/h6,8,11,13-14H,4-5,7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NMKUDYIXAATGHG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3719945
• LogD (pH = 7.4): -0.9219846
• Log P: 1.0885227
• Molar Refractivity: 85.942 cm^3
• Polarizability: 28.90856 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: 0.22
• LOG S: -0.19
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3