2-{4-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 835461
• Molecular Formular: C16H18N8O2
• Molecular Mass: 354.36652
• Monoisotopic Mass: 354.15527186
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)c3ncccc3)CCC2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC[C@H]1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N8O2/c17-6-9-23-10-12(20-22-23)16(25)24-8-3-5-13(24)15-19-14(21-26-15)11-4-1-2-7-18-11/h1-2,4,7,10,13H,3,5-6,8-9,17H2/t13-/m0/s1
• InChIKey: AHFXBKUKMPNSHA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[(2S)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 128.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.7429368
• LogD (pH = 7.4): -1.7722144
• Log P: 0.42067218
• Molar Refractivity: 114.4922 cm^3
• Polarizability: 35.041817 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 128.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 8
• H Donor: 1
• Log P: -2.16
• LOG S: -1.25