(2S,4S)-4-(3-ethoxypropanamido)-N-ethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 692616
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: N1(C(=O)c2cnc(cc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ccc(nc1)C)C(=O)NCC
• InChI: InChI=1S/C19H28N4O4/c1-4-20-18(25)16-10-15(22-17(24)8-9-27-5-2)12-23(16)19(26)14-7-6-13(3)21-11-14/h6-7,11,15-16H,4-5,8-10,12H2,1-3H3,(H,20,25)(H,22,24)/t15-,16-/m0/s1
• InChIKey: QOWBEVBEPAUDTQ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3-ethoxypropanamido)-N-ethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3-ethoxypropanamido)-N-ethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3-ethoxypropanoyl)amino]-N-ethyl-1-[(6-methylpyridin-3-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.99020976
• LogD (pH = 7.4): -0.9621893
• Log P: -0.96181923
• Molar Refractivity: 100.5234 cm^3
• Polarizability: 38.56928 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.76
• LOG S: -1.75
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8