(2S,4R)-4-amino-N-ethyl-1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 673179
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)c2[nH]c3c(c(=O)c2)cccc3)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(=O)c2c([nH]1)cccc2)N
• InChI: InChI=1S/C17H20N4O3/c1-2-19-16(23)14-7-10(18)9-21(14)17(24)13-8-15(22)11-5-3-4-6-12(11)20-13/h3-6,8,10,14H,2,7,9,18H2,1H3,(H,19,23)(H,20,22)/t10-,14+/m1/s1
• InChIKey: AQTLUUWWYDRFHN-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(4-oxo-1H-quinoline-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.14625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0251725
• LogD (pH = 7.4): -1.6610446
• Log P: -1.077515
• Molar Refractivity: 91.7534 cm^3
• Polarizability: 34.042263 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.12
• LOG S: -3.01
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 3