(2S,4S)-4-amino-N-(propan-2-yl)-1-(2-propylpyridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 640236
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)c2cc(ncc2)CCC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C17H26N4O2/c1-4-5-14-8-12(6-7-19-14)17(23)21-10-13(18)9-15(21)16(22)20-11(2)3/h6-8,11,13,15H,4-5,9-10,18H2,1-3H3,(H,20,22)/t13-,15-/m0/s1
• InChIKey: CHSRZEYHEVJYGL-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-(2-propylpyridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(2-propylpyridine-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-(2-propylisonicotinoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.587115
• LogD (pH = 7.4): -1.3763752
• Log P: 0.3613146
• Molar Refractivity: 88.8249 cm^3
• Polarizability: 34.456078 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.32
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5