(2S,4S)-4-amino-N-methyl-1-(9-oxo-9,10-dihydroacridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 405099
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)c2c3[nH]c4c(c(=O)c3ccc2)cccc4)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc2c1[nH]c1ccccc1c2=O)N
• InChI: InChI=1S/C20H20N4O3/c1-22-19(26)16-9-11(21)10-24(16)20(27)14-7-4-6-13-17(14)23-15-8-3-2-5-12(15)18(13)25/h2-8,11,16H,9-10,21H2,1H3,(H,22,26)(H,23,25)/t11-,16-/m0/s1
• InChIKey: WPDXDZBBHQWCHM-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-(9-oxo-9,10-dihydroacridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-(9-oxo-10H-acridine-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-methyl-1-[(9-oxo-9,10-dihydroacridin-4-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478016
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1378958
• LogD (pH = 7.4): 0.20514128
• Log P: 1.7551624
• Molar Refractivity: 100.9987 cm^3
• Polarizability: 38.283627 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.13
• LOG S: -2.82
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 2