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

• ChemBase ID: 844064
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ccccc2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1ccccc1)CC
• InChI: InChI=1S/C20H27N5O2/c1-3-24(4-2)20(27)18-10-16(12-25(18)13-17-11-21-14-22-17)23-19(26)15-8-6-5-7-9-15/h5-9,11,14,16,18H,3-4,10,12-13H2,1-2H3,(H,21,22)(H,23,26)/t16-,18+/m1/s1
• InChIKey: RRNQHKKTBLICAB-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-benzamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-benzamido-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(benzoylamino)-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.036358323
• LogD (pH = 7.4): 0.71096355
• Log P: 0.7458486
• Molar Refractivity: 104.6067 cm^3
• Polarizability: 39.993008 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: -0.01
• LOG S: -3.19
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7