N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-4-sulfamoylbutanamide

• ChemBase ID: 789823
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCS(=O)(=O)N)c1ccccc1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O4S/c1-12(20)19-10-14(13-6-3-2-4-7-13)15(11-19)18-16(21)8-5-9-24(17,22)23/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,18,21)(H2,17,22,23)/t14-,15+/m1/s1
• InChIKey: WQGKRFSEYVSCFX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-4-sulfamoylbutanamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-4-sulfamoylbutanamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-phenyl-3-pyrrolidinyl]-4-(aminosulfonyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1558017
• LogD (pH = 7.4): -1.1558206
• Log P: -1.1558013
• Molar Refractivity: 89.8169 cm^3
• Polarizability: 35.80086 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -2.94
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 6