(2S,4S)-4-amino-N-ethyl-1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 711749
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc2ccc(cc2nc1O)C)N
• InChI: InChI=1S/C18H24N4O2/c1-3-20-18(24)16-8-14(19)10-22(16)9-13-7-12-5-4-11(2)6-15(12)21-17(13)23/h4-7,14,16H,3,8-10,19H2,1-2H3,(H,20,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: UVIYWKXJMQKLBU-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.703198
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8417397
• LogD (pH = 7.4): -0.46189868
• Log P: 1.3306727
• Molar Refractivity: 93.6714 cm^3
• Polarizability: 37.57918 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.68
• LOG S: -3.03
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4