N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase ID: 695395
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N1CCCC1)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H23N3O3S/c23-19-12-17(20-26(24,25)22-10-3-4-11-22)14-21(19)13-16-8-5-7-15-6-1-2-9-18(15)16/h1-2,5-9,17,20H,3-4,10-14H2
• InChIKey: BBEFEMQJQVTJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• Synonyms: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.128251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0431103
• LogD (pH = 7.4): 1.0424007
• Log P: 1.0431193
• Molar Refractivity: 100.2363 cm^3
• Polarizability: 40.984116 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -3.69
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3