(2S,4R)-4-amino-N,N-diethyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 447343
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1NCCC2)N)CC
• InChI: InChI=1S/C19H28N4O2/c1-3-22(4-2)19(25)16-11-14(20)12-23(16)18(24)15-9-5-7-13-8-6-10-21-17(13)15/h5,7,9,14,16,21H,3-4,6,8,10-12,20H2,1-2H3/t14-,16+/m1/s1
• InChIKey: XCJZVJIQJHPYFN-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N,N-diethyl-1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.39394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8673594
• LogD (pH = 7.4): -0.6639346
• Log P: 1.0736567
• Molar Refractivity: 100.4933 cm^3
• Polarizability: 37.60242 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -2.4
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4