(2S,4S)-4-amino-N,N-diethyl-1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 332561
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: N1(C(=O)c2c(nc[nH]2)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1[nH]cnc1C)N)CC
• InChI: InChI=1S/C14H23N5O2/c1-4-18(5-2)13(20)11-6-10(15)7-19(11)14(21)12-9(3)16-8-17-12/h8,10-11H,4-7,15H2,1-3H3,(H,16,17)/t10-,11-/m0/s1
• InChIKey: LZSYJMWORAPZQS-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(5-methyl-3H-imidazole-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.909401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.669167
• LogD (pH = 7.4): -3.3402996
• Log P: -1.7040584
• Molar Refractivity: 79.8127 cm^3
• Polarizability: 30.368 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.36
• LOG S: -1.49
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4