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

• ChemBase ID: 836528
• Molecular Formular: C15H27N7O3S
• Molecular Mass: 385.48498
• Monoisotopic Mass: 385.18960876
• SMILES: S(=O)(=O)(N1CCCCC1)NCc1nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H27N7O3S/c1-2-16-15(23)14-8-13(10-17-14)22-11-12(19-20-22)9-18-26(24,25)21-6-4-3-5-7-21/h11,13-14,17-18H,2-10H2,1H3,(H,16,23)/t13-,14+/m1/s1
• InChIKey: DMVFEIIUSMFVEV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.709384
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.6478267
• LogD (pH = 7.4): -3.2494729
• Log P: -1.9952445
• Molar Refractivity: 107.6129 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: -2.28
• LOG S: -1.37
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 5