6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 473006
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(C#N)cc2)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C20H22N6O2/c1-2-23-20(28)18-8-17(13-26(18)12-14-4-3-7-22-10-14)25-19(27)15-5-6-16(9-21)24-11-15/h3-7,10-11,17-18H,2,8,12-13H2,1H3,(H,23,28)(H,25,27)/t17-,18-/m0/s1
• InChIKey: LGGNOQBTGVKQJC-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: 6-cyano-N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63499
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.66601217
• LogD (pH = 7.4): -0.010984385
• Log P: 0.008964344
• Molar Refractivity: 103.5646 cm^3
• Polarizability: 39.55131 Å^3
• Polar Surface Area: 111.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.81
• LOG S: -1.54
• Polar Surface Area: 111.01 Å^2
• Rotatable Bonds: 6