(2S,4R)-4-{2-[benzyl(methyl)amino]acetamido}-1-(2-hydroxyethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 779900
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CN(Cc1ccccc1)C)CCO
• Canonical SMILES: OCCN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)21-20(27)18-11-17(13-24(18)9-10-25)22-19(26)14-23(3)12-16-7-5-4-6-8-16/h4-8,15,17-18,25H,9-14H2,1-3H3,(H,21,27)(H,22,26)/t17-,18+/m1/s1
• InChIKey: KYEDTXYFZLKAIJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{2-[benzyl(methyl)amino]acetamido}-1-(2-hydroxyethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{2-[benzyl(methyl)amino]acetamido}-1-(2-hydroxyethyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(N-benzyl-N-methylglycyl)amino]-1-(2-hydroxyethyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065712
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.075384
• LogD (pH = 7.4): -0.37463117
• Log P: -0.033840254
• Molar Refractivity: 105.9984 cm^3
• Polarizability: 41.47088 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.74
• LOG S: -2.58
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 9