(2S,4S)-4-amino-N-ethyl-1-[3-(1H-pyrrol-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 683393
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)CCCn1cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCCn1cccc1)N
• InChI: InChI=1S/C14H24N4O/c1-2-16-14(19)13-10-12(15)11-18(13)9-5-8-17-6-3-4-7-17/h3-4,6-7,12-13H,2,5,8-11,15H2,1H3,(H,16,19)/t12-,13-/m0/s1
• InChIKey: OTKUXISSCQSKEL-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[3-(1H-pyrrol-1-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[3-(pyrrol-1-yl)propyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-[3-(1H-pyrrol-1-yl)propyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.950211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7527587
• LogD (pH = 7.4): -2.0288813
• Log P: -0.029890684
• Molar Refractivity: 76.4118 cm^3
• Polarizability: 29.90284 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.09
• LOG S: -2.52
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 6