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

• ChemBase ID: 723265
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2CCCC2)C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]cnc1C)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-24(5-2)20(27)18-10-16(23-19(26)15-8-6-7-9-15)11-25(18)12-17-14(3)21-13-22-17/h13,15-16,18H,4-12H2,1-3H3,(H,21,22)(H,23,26)/t16-,18-/m0/s1
• InChIKey: UHQJTLJKZOCCII-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.044492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76603794
• LogD (pH = 7.4): 0.45670485
• Log P: 0.5305071
• Molar Refractivity: 105.5286 cm^3
• Polarizability: 40.866165 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.49
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7