N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 662047
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnccc2)C1)C(=O)C1CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C20H28N4O3/c1-3-23(4-2)20(27)17-11-16(13-24(17)19(26)14-7-5-8-14)22-18(25)15-9-6-10-21-12-15/h6,9-10,12,14,16-17H,3-5,7-8,11,13H2,1-2H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: VXWFPVBHXSATAS-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R,5S)-1-(cyclobutylcarbonyl)-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28687894
• LogD (pH = 7.4): 0.29189584
• Log P: 0.2919604
• Molar Refractivity: 101.676 cm^3
• Polarizability: 39.036777 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -2.35
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6