(2S,4R)-1-benzyl-N,N-diethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 780385
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1cc(O)ccc1)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cccc(c1)O)CC
• InChI: InChI=1S/C23H31N3O2/c1-3-25(4-2)23(28)22-14-20(24-15-19-11-8-12-21(27)13-19)17-26(22)16-18-9-6-5-7-10-18/h5-13,20,22,24,27H,3-4,14-17H2,1-2H3/t20-,22+/m1/s1
• InChIKey: BVQFIBZYWSQXAC-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N,N-diethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N,N-diethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-N,N-diethyl-4-[(3-hydroxybenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.555247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20982565
• LogD (pH = 7.4): 1.5164138
• Log P: 2.585833
• Molar Refractivity: 113.4279 cm^3
• Polarizability: 44.328194 Å^3
• Polar Surface Area: 55.81 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: 3.56
• LOG S: -2.16
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6