(2S,4S)-1-(cyclopentylmethyl)-N-ethyl-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 434005
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(ccc1)C)CC1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCC1)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H33N3O2/c1-3-23-22(27)20-13-19(15-25(20)14-17-8-4-5-9-17)24-21(26)12-18-10-6-7-16(2)11-18/h6-7,10-11,17,19-20H,3-5,8-9,12-15H2,1-2H3,(H,23,27)(H,24,26)/t19-,20-/m0/s1
• InChIKey: RFVRVUKRLFPDRM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(cyclopentylmethyl)-N-ethyl-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(cyclopentylmethyl)-N-ethyl-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(cyclopentylmethyl)-N-ethyl-4-{[(3-methylphenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12630953
• LogD (pH = 7.4): 1.8952081
• Log P: 2.641191
• Molar Refractivity: 108.1528 cm^3
• Polarizability: 42.2007 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.92
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7