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

• ChemBase ID: 556023
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(cc(cc2)C)O)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H29N3O4/c1-5-18(25)23-12-14(11-16(23)20(27)22(6-2)7-3)21-19(26)15-9-8-13(4)10-17(15)24/h8-10,14,16,24H,5-7,11-12H2,1-4H3,(H,21,26)/t14-,16+/m1/s1
• InChIKey: PBKWNRSUYRYLHJ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.292109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8449643
• LogD (pH = 7.4): 1.7936655
• Log P: 1.8456599
• Molar Refractivity: 103.4817 cm^3
• Polarizability: 39.351837 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: 1.77
• LOG S: -2.87
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6