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

• ChemBase ID: 544037
• Molecular Formular: C15H27N7O3S
• Molecular Mass: 385.48498
• Monoisotopic Mass: 385.18960876
• SMILES: S(=O)(=O)(N1CCCC1)NCc1nnn(c1)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CC(NC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C15H27N7O3S/c1-11(2)18-15(23)14-7-13(9-16-14)22-10-12(19-20-22)8-17-26(24,25)21-5-3-4-6-21/h10-11,13-14,16-17H,3-9H2,1-2H3,(H,18,23)/t13-,14+/m1/s1
• InChIKey: KGMOCTQYEPAVEV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798344
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.676493
• LogD (pH = 7.4): -3.279002
• Log P: -2.0071657
• Molar Refractivity: 107.4307 cm^3
• Polarizability: 38.415447 Å^3
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.5
• LOG S: -1.19
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 5