N-[(3R,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase ID: 748536
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@H](NS(=O)(=O)CC)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CC)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C17H28N4O2S/c1-5-7-14-10-21(12-17(14)19-24(22,23)6-2)11-15-8-16(9-18)20(4)13(15)3/h8,14,17,19H,5-7,10-12H2,1-4H3/t14-,17-/m0/s1
• InChIKey: CWFSZIMCUXTRIG-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79552525
• LogD (pH = 7.4): 0.94594854
• Log P: 1.536423
• Molar Refractivity: 97.057 cm^3
• Polarizability: 37.92386 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -2.59
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 6