N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase ID: 850660
• 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)c2nc(c[nH]2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1[nH]cc(n1)C)CC
• InChI: InChI=1S/C19H31N5O2/c1-4-23(5-2)19(26)16-10-14(12-24(16)15-8-6-7-9-15)22-18(25)17-20-11-13(3)21-17/h11,14-16H,4-10,12H2,1-3H3,(H,20,21)(H,22,25)/t14-,16+/m1/s1
• InChIKey: LHLGLASFUWOBQJ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
• Synonyms: (4R)-1-cyclopentyl-N,N-diethyl-4-{[(4-methyl-1H-imidazol-2-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.277357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4612765
• LogD (pH = 7.4): 0.2674206
• Log P: 0.8035205
• Molar Refractivity: 100.9982 cm^3
• Polarizability: 38.828377 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.11
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6