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

• ChemBase ID: 4535
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: [C@@H]1(CC[C@@H](CN)N1C(=O)[C@H](C1CCCC1)N)C#CC
• Canonical SMILES: CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C1CCCC1)N)CN
• InChI: InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1
• InChIKey: RIKCMKYTGBHVSX-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethanone
• Synonyms: (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

Database IDs

• PubChem SID: 160967967; 99443351
• PubChem CID: 11840904

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.48648
• LogD (pH = 7.4): -1.7097006
• Log P: 1.1674658
• Molar Refractivity: 76.4205 cm^3
• Polarizability: 30.06329 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.05
• LOG S: -3.14
• Solubility (Water): 1.93e-01 g/l

DETAILS

DrugBank - DB06880

Drug information: experimental