(2S,4R)-4-amino-N,N-diethyl-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 635831
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(C)nc2c1cc(C)cc2C)N)CC
• InChI: InChI=1S/C22H30N4O2/c1-6-25(7-2)22(28)19-11-16(23)12-26(19)21(27)18-10-15(5)24-20-14(4)8-13(3)9-17(18)20/h8-10,16,19H,6-7,11-12,23H2,1-5H3/t16-,19+/m1/s1
• InChIKey: XCSKILIONZJZPC-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-[(2,6,8-trimethylquinolin-4-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.39396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1621398
• LogD (pH = 7.4): 0.044654306
• Log P: 1.7822889
• Molar Refractivity: 110.9841 cm^3
• Polarizability: 43.65485 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.93