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

• ChemBase ID: 773089
• Molecular Formular: C17H31N7O2
• Molecular Mass: 365.47374
• Monoisotopic Mass: 365.25392327
• SMILES: n1n(cc(n1)CNC(=O)N[C@@H](C(C)C)C)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: O=C(N[C@@H](C(C)C)C)NCc1nnn(c1)[C@H]1CN[C@@H](C1)C(=O)NC(C)C
• InChI: InChI=1S/C17H31N7O2/c1-10(2)12(5)21-17(26)19-7-13-9-24(23-22-13)14-6-15(18-8-14)16(25)20-11(3)4/h9-12,14-15,18H,6-8H2,1-5H3,(H,20,25)(H2,19,21,26)/t12-,14-,15+/m1/s1
• InChIKey: OOJDOPRHCZAZGN-YUELXQCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478808
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.0204208
• LogD (pH = 7.4): -1.6270163
• Log P: 0.06118017
• Molar Refractivity: 109.457 cm^3
• Polarizability: 38.273342 Å^3
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.79
• LOG S: -2.5
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 7