(2S,4S)-N-ethyl-1-(1-ethylpiperidin-4-yl)-4-[2-(1H-imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 512081
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1cncc1)C1CCN(CC1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CC)NC(=O)Cn1cncc1
• InChI: InChI=1S/C19H32N6O2/c1-3-21-19(27)17-11-15(22-18(26)13-24-10-7-20-14-24)12-25(17)16-5-8-23(4-2)9-6-16/h7,10,14-17H,3-6,8-9,11-13H2,1-2H3,(H,21,27)(H,22,26)/t15-,17-/m0/s1
• InChIKey: CWUXBBADKXXBPO-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(1-ethylpiperidin-4-yl)-4-[2-(1H-imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(1-ethylpiperidin-4-yl)-4-[2-(imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1-ethylpiperidin-4-yl)-4-[(1H-imidazol-1-ylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5833554
• LogD (pH = 7.4): -3.1584492
• Log P: -1.2128899
• Molar Refractivity: 104.7958 cm^3
• Polarizability: 40.633064 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.76
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 7