(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE|(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethan-1-one|(2S...

General Information

Structure

Molecular Formula

C₁₅H₂₅N₃O

Molecular Mass

263.3785

Exact Mass

263.19976244

Charge

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

Canonic Smiles

CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C1CCCC1)N)CN

Isomeric Smiles

[C@@H]1(CC[C@@H](CN)N1C(=O)[C@H](C1CCCC1)N)C#CC

Calculated Properties

JChem

LogD (pH = 7.4)

-1.71

LogD (pH = 5.5)

-4.49

Log P

1.17

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.26

Polar Surface Area

72.35

Polarizability

30.47

Molar Refractivity

76.42

LOG S

-3.47

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE(1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

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

Names and Identifiers

Registration numbers

PubChem CID

11840904

PubChem SID

1609679679944335126744307

PDBeChem Database

1AD