3-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 697894
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1cn(c2c1cccc2)CCC(=O)N)CC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-22(2,3)26-13-16(11-21(26)28)12-24(4)14-17-15-25(10-9-20(23)27)19-8-6-5-7-18(17)19/h5-8,15-16H,9-14H2,1-4H3,(H2,23,27)
• InChIKey: HQVDYKMRPVPMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-(3-{[[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.612854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0872688
• LogD (pH = 7.4): -0.9257722
• Log P: 1.3315885
• Molar Refractivity: 112.1905 cm^3
• Polarizability: 44.53391 Å^3
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.98
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 8