(2S,4S)-4-amino-N-ethyl-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 663765
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)c2[nH]c(cc2)c2ccccc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc([nH]1)c1ccccc1)N
• InChI: InChI=1S/C18H22N4O2/c1-2-20-17(23)16-10-13(19)11-22(16)18(24)15-9-8-14(21-15)12-6-4-3-5-7-12/h3-9,13,16,21H,2,10-11,19H2,1H3,(H,20,23)/t13-,16-/m0/s1
• InChIKey: NKCSRLQBOVHPSL-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.468367
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4865873
• LogD (pH = 7.4): -1.2845097
• Log P: 0.45304903
• Molar Refractivity: 92.3936 cm^3
• Polarizability: 36.709183 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.14
• LOG S: -1.92
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4