N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 479437
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c([nH]cc2)C)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C19H28N6O2/c1-4-24(5-2)19(27)16-10-14(11-25(16)12-17-21-8-9-22-17)23-18(26)15-6-7-20-13(15)3/h6-9,14,16,20H,4-5,10-12H2,1-3H3,(H,21,22)(H,23,26)/t14-,16-/m0/s1
• InChIKey: DNSFWGVWVBDBME-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.601764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6694399
• LogD (pH = 7.4): -0.010947388
• Log P: 0.01698857
• Molar Refractivity: 104.3644 cm^3
• Polarizability: 39.486507 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.19
• LOG S: -3.06
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7