(2S,4S)-4-amino-N,N-diethyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 555909
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1c(nc[nH]1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]cnc1C)N)CC
• InChI: InChI=1S/C14H25N5O/c1-4-18(5-2)14(20)13-6-11(15)7-19(13)8-12-10(3)16-9-17-12/h9,11,13H,4-8,15H2,1-3H3,(H,16,17)/t11-,13-/m0/s1
• InChIKey: ACABRIHZHKQYGC-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7248025
• LogD (pH = 7.4): -2.9411633
• Log P: -0.95727307
• Molar Refractivity: 79.4836 cm^3
• Polarizability: 30.855211 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.61
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5