(2S,4S)-N-ethyl-4-(1-phenylcyclopentaneamido)-1-propylpyrrolidine-2-carboxamide

• ChemBase ID: 383607
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C1)CCC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-3-14-25-16-18(15-19(25)20(26)23-4-2)24-21(27)22(12-8-9-13-22)17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1
• InChIKey: FJHWJTYEKOXBAN-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(1-phenylcyclopentaneamido)-1-propylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(1-phenylcyclopentaneamido)-1-propylpyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(1-phenylcyclopentyl)carbonyl]amino}-1-propyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0866145
• LogD (pH = 7.4): 2.61843
• Log P: 2.8617973
• Molar Refractivity: 107.7155 cm^3
• Polarizability: 42.277596 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: 2.46
• LOG S: -4.01
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7