(2S,4R)-N,N-diethyl-4-[2-(4-hydroxyphenyl)acetamido]-1-propylpyrrolidine-2-carboxamide

• ChemBase ID: 543214
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1ccc(cc1)O)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H31N3O3/c1-4-11-23-14-16(13-18(23)20(26)22(5-2)6-3)21-19(25)12-15-7-9-17(24)10-8-15/h7-10,16,18,24H,4-6,11-14H2,1-3H3,(H,21,25)/t16-,18+/m1/s1
• InChIKey: OQXBYAGDOMWCSU-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-[2-(4-hydroxyphenyl)acetamido]-1-propylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-[2-(4-hydroxyphenyl)acetamido]-1-propylpyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-{[(4-hydroxyphenyl)acetyl]amino}-1-propyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53779656
• LogD (pH = 7.4): 1.1552584
• Log P: 1.4755621
• Molar Refractivity: 102.8664 cm^3
• Polarizability: 39.927773 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.14
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8