(2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 788156
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2CCCC2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1nc[nH]c1)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C19H31N5O2/c1-3-23(4-2)19(26)17-9-15(22-18(25)14-7-5-6-8-14)11-24(17)12-16-10-20-13-21-16/h10,13-15,17H,3-9,11-12H2,1-2H3,(H,20,21)(H,22,25)/t15-,17-/m0/s1
• InChIKey: AZDSFDPEEPRWOP-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.907426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23835297
• LogD (pH = 7.4): 0.52462137
• Log P: 0.5606077
• Molar Refractivity: 100.5374 cm^3
• Polarizability: 39.102894 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.99