(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one

• ChemBase ID: 5007
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: [C@@H]1(CC[C@@H](CN)N1C(=O)[C@H](C1CCCC1)N)C#C
• Canonical SMILES: NC[C@@H]1CC[C@@H](N1C(=O)[C@H](C1CCCC1)N)C#C
• InChI: InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1
• InChIKey: XYVMJMYCUZCIPB-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone
• Synonyms: (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

Database IDs

• PubChem SID: 160968439; 99443827
• PubChem CID: 11840917

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.3229103
• LogD (pH = 7.4): -2.5461307
• Log P: 0.3310357
• Molar Refractivity: 70.9197 cm^3
• Polarizability: 28.220959 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -3.18
• Solubility (Water): 1.66e-01 g/l

DETAILS

DrugBank - DB07356

Drug information: experimental