(2S,4R)-N-ethyl-4-[4-(2-propanamidopropan-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 485308
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NCC)C(NC(=O)CC)(C)C
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C(NC(=O)CC)(C)C
• InChI: InChI=1S/C15H26N6O2/c1-5-13(22)18-15(3,4)12-9-21(20-19-12)10-7-11(17-8-10)14(23)16-6-2/h9-11,17H,5-8H2,1-4H3,(H,16,23)(H,18,22)/t10-,11+/m1/s1
• InChIKey: KHQTWURSENJMEJ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-[4-(2-propanamidopropan-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-[4-(2-propanamidopropan-2-yl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-{4-[1-methyl-1-(propionylamino)ethyl]-1H-1,2,3-triazol-1-yl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.999559
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2853394
• LogD (pH = 7.4): -1.8906906
• Log P: -0.20433761
• Molar Refractivity: 97.1359 cm^3
• Polarizability: 33.45431 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.69
• LOG S: -1.42
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6