N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyacetamide

• ChemBase ID: 679488
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]([C@H](C1)NC(=O)COc1ccccc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1CCCC1)COc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-20(14-26-17-8-2-1-3-9-17)22-19-13-23(12-18(19)15-10-11-15)21(25)16-6-4-5-7-16/h1-3,8-9,15-16,18-19H,4-7,10-14H2,(H,22,24)/t18-,19+/m1/s1
• InChIKey: ZEVPNHBRZHRLPU-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyacetamide
• Synonyms: N-[(3R*,4S*)-1-(cyclopentylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.86252 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.155431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3201504
• LogD (pH = 7.4): 2.3201509
• Log P: 2.320151
• Molar Refractivity: 98.5466 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.35