(3R,4R)-4-(pyrrolidine-1-carbonyl)-1-(quinoxaline-2-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 4668
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(C(=O)c2cnc3c(cccc3)n2)C[C@@H](C(=O)N2CCCC2)[C@@H](N)C1
• Canonical SMILES: O=C(c1cnc2c(n1)cccc2)N1C[C@H]([C@H](C1)N)C(=O)N1CCCC1
• InChI: InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1
• InChIKey: XDSKICAQKGYYJF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(pyrrolidine-1-carbonyl)-1-(quinoxaline-2-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4R)-4-(pyrrolidine-1-carbonyl)-1-(quinoxaline-2-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine

Database IDs

• PubChem SID: 99443486; 160968100
• PubChem CID: 24752844

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8282986
• LogD (pH = 7.4): -1.1822203
• Log P: -0.2123004
• Molar Refractivity: 91.5987 cm^3
• Polarizability: 36.74841 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.13
• LOG S: -2.43
• Solubility (Water): 1.27e+00 g/l

DETAILS

DrugBank - DB07015

Drug information: experimental