(2S,4S)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 516280
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C21H28N4O2/c1-5-14-6-7-18-16(9-14)17(8-13(4)24-18)21(27)25-11-15(22)10-19(25)20(26)23-12(2)3/h6-9,12,15,19H,5,10-11,22H2,1-4H3,(H,23,26)/t15-,19-/m0/s1
• InChIKey: LGJZZNLNCSFYHJ-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(6-ethyl-2-methylquinolin-4-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.278239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3948087
• LogD (pH = 7.4): -0.18811016
• Log P: 1.5495272
• Molar Refractivity: 105.3174 cm^3
• Polarizability: 41.888515 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.83
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4