3-{[1-(2-methanesulfonamidoacetyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 486444
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(NCC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CNS(=O)(=O)C
• InChI: InChI=1S/C15H21N3O4S/c1-23(21,22)17-9-14(19)18-6-5-12(10-18)7-11-3-2-4-13(8-11)15(16)20/h2-4,8,12,17H,5-7,9-10H2,1H3,(H2,16,20)
• InChIKey: UNQHWOIETFQKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methanesulfonamidoacetyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(2-methanesulfonamidoacetyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[N-(methylsulfonyl)glycyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.993411
• LogD (pH = 7.4): -0.9944287
• Log P: -0.9933974
• Molar Refractivity: 86.4508 cm^3
• Polarizability: 33.7607 Å^3
• Polar Surface Area: 109.57 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: -0.31
• LOG S: -2.72
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5