2-methanesulfonamido-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase ID: 683933
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(NCC(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CNS(=O)(=O)C
• InChI: InChI=1S/C18H21N3O4S/c1-26(24,25)19-10-17(22)20-15-9-18(23)21(12-15)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15,19H,9-12H2,1H3,(H,20,22)
• InChIKey: IFMWCLVJEKOWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• Synonyms: 2-[(methylsulfonyl)amino]-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.14901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45926777
• LogD (pH = 7.4): -0.45994425
• Log P: -0.45925912
• Molar Refractivity: 96.9307 cm^3
• Polarizability: 39.564407 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -3.32
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5