4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 861321
• Molecular Formular: C22H28N4
• Molecular Mass: 348.48452
• Monoisotopic Mass: 348.23139692
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4/c1-2-25-17-18(12-22(25)15-23)16-24-8-5-9-26(11-10-24)21-13-19-6-3-4-7-20(19)14-21/h3-4,6-7,12,17,21H,2,5,8-11,13-14,16H2,1H3
• InChIKey: ZJCULOWZBNNSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• Synonyms: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13094032
• LogD (pH = 7.4): 1.1132132
• Log P: 3.3709772
• Molar Refractivity: 107.8668 cm^3
• Polarizability: 41.10741 Å^3
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -3.58
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 4