(2S,4R)-N,N-diethyl-4-(2-hydroxybenzamido)-1-propanoylpyrrolidine-2-carboxamide

• ChemBase ID: 768952
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(O)cccc2)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccccc1O
• InChI: InChI=1S/C19H27N3O4/c1-4-17(24)22-12-13(11-15(22)19(26)21(5-2)6-3)20-18(25)14-9-7-8-10-16(14)23/h7-10,13,15,23H,4-6,11-12H2,1-3H3,(H,20,25)/t13-,15+/m1/s1
• InChIKey: FJWCTECTWAHKLW-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-(2-hydroxybenzamido)-1-propanoylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-(2-hydroxybenzamido)-1-propanoylpyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-[(2-hydroxybenzoyl)amino]-1-propionyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.189985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3313588
• LogD (pH = 7.4): 1.267467
• Log P: 1.3322384
• Molar Refractivity: 98.4405 cm^3
• Polarizability: 37.592186 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -2.37
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6