4-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 703231
• Molecular Formular: C17H23N3
• Molecular Mass: 269.38462
• Monoisotopic Mass: 269.18919775
• SMILES: c1(cn(c(c1)C#N)CC)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C17H23N3/c1-3-20-10-14(7-17(20)8-18)9-19-11-15-5-4-13(2)6-16(15)12-19/h4,7,10,15-16H,3,5-6,9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: IURVCCRAJRIDCM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5826085
• LogD (pH = 7.4): 0.72840244
• Log P: 2.7937021
• Molar Refractivity: 83.8865 cm^3
• Polarizability: 31.72989 Å^3
• Polar Surface Area: 31.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.13
• LOG S: -3.1
• Polar Surface Area: 31.96 Å^2
• Rotatable Bonds: 3