N-[(3R,4S)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 706471
• Molecular Formular: C13H22N4O5S
• Molecular Mass: 346.40258
• Monoisotopic Mass: 346.13109082
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C13H22N4O5S/c1-3-4-9-5-16(6-10(9)15-23(2,21)22)12(19)8-17-7-11(18)14-13(17)20/h9-10,15H,3-8H2,1-2H3,(H,14,18,20)/t9-,10-/m0/s1
• InChIKey: BMNWWCRQURIWOC-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(2,4-dioxo-1-imidazolidinyl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2746234
• LogD (pH = 7.4): -2.2774613
• Log P: -2.2745872
• Molar Refractivity: 80.8226 cm^3
• Polarizability: 32.37701 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -2.17
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 5