(2S,4R)-4-{4-[(2-cyclopentylacetamido)methyl]-1H-1,2,3-triazol-1-yl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 482614
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: n1n(cc(n1)CNC(=O)CC1CCCC1)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CC(NC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)CC1CCCC1)C
• InChI: InChI=1S/C18H30N6O2/c1-12(2)21-18(26)16-8-15(10-19-16)24-11-14(22-23-24)9-20-17(25)7-13-5-3-4-6-13/h11-13,15-16,19H,3-10H2,1-2H3,(H,20,25)(H,21,26)/t15-,16+/m1/s1
• InChIKey: IDEJZLZAVWDENX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{4-[(2-cyclopentylacetamido)methyl]-1H-1,2,3-triazol-1-yl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{4-[(2-cyclopentylacetamido)methyl]-1,2,3-triazol-1-yl}-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(4-{[(cyclopentylacetyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.981627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7138999
• LogD (pH = 7.4): -1.3205068
• Log P: 0.36770648
• Molar Refractivity: 108.8969 cm^3
• Polarizability: 38.238686 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.54
• LOG S: -2.69
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7