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

• ChemBase ID: 847479
• 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)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1nc[nH]c1)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C19H28N6O2/c1-4-24(5-2)19(27)17-8-14(10-25(17)11-15-9-20-12-22-15)23-18(26)16-6-7-21-13(16)3/h6-7,9,12,14,17,21H,4-5,8,10-11H2,1-3H3,(H,20,22)(H,23,26)/t14-,17+/m1/s1
• InChIKey: WFNJTKCJFHXOMT-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.877384
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.77284324
• LogD (pH = 7.4): -0.010637307
• Log P: 0.025294008
• Molar Refractivity: 104.5152 cm^3
• Polarizability: 39.48573 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: -1.01
• LOG S: -2.36
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7