(2S,4S)-4-amino-1-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 754117
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(n1c(CN2[C@H](C(=O)NCC)C[C@@H](C2)N)ccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccn1S(=O)(=O)c1ccccc1)N
• InChI: InChI=1S/C18H24N4O3S/c1-2-20-18(23)17-11-14(19)12-21(17)13-15-7-6-10-22(15)26(24,25)16-8-4-3-5-9-16/h3-10,14,17H,2,11-13,19H2,1H3,(H,20,23)/t14-,17-/m0/s1
• InChIKey: BQGZTAYSPGQTGR-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[1-(benzenesulfonyl)pyrrol-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5170276
• LogD (pH = 7.4): -1.4779215
• Log P: 0.4586009
• Molar Refractivity: 100.0711 cm^3
• Polarizability: 40.02286 Å^3
• Polar Surface Area: 97.43 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: 1.16
• LOG S: -2.94
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5