(2S,4R)-4-amino-N-(propan-2-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 712446
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCn1ncnc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1ncnc1)N)C
• InChI: InChI=1S/C13H22N6O2/c1-9(2)17-13(21)11-5-10(14)6-19(11)12(20)3-4-18-8-15-7-16-18/h7-11H,3-6,14H2,1-2H3,(H,17,21)/t10-,11+/m1/s1
• InChIKey: CUVSPHYWGBAWJZ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(propan-2-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.03058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8386893
• LogD (pH = 7.4): -3.6366596
• Log P: -1.8987341
• Molar Refractivity: 88.7677 cm^3
• Polarizability: 29.790287 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.98
• LOG S: -0.97
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5