N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]isoquinoline-5-carboxamide

• ChemBase ID: 649408
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C1(=O)N(CC(C1)NC(=O)c1c2c(cncc2)ccc1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C23H23N3O2/c27-22-14-19(16-26(22)13-5-8-17-6-2-1-3-7-17)25-23(28)21-10-4-9-18-15-24-12-11-20(18)21/h1-4,6-7,9-12,15,19H,5,8,13-14,16H2,(H,25,28)
• InChIKey: DQMPYXDFOZOVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]isoquinoline-5-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]isoquinoline-5-carboxamide
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]isoquinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5053573
• LogD (pH = 7.4): 2.5205195
• Log P: 2.5207171
• Molar Refractivity: 108.3958 cm^3
• Polarizability: 42.754574 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -4.01
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6