(1S,3R)-3-(3-methoxypropanamido)-N-[2-(4-methylphenyl)ethyl]cyclopentane-1-carboxamide

• ChemBase ID: 430382
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C(=O)([C@@H]1C[C@H](NC(=O)CCOC)CC1)NCCc1ccc(cc1)C
• Canonical SMILES: COCCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)NCCc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-3-5-15(6-4-14)9-11-20-19(23)16-7-8-17(13-16)21-18(22)10-12-24-2/h3-6,16-17H,7-13H2,1-2H3,(H,20,23)(H,21,22)/t16-,17+/m0/s1
• InChIKey: GJLUPRCNFHSFEG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-(3-methoxypropanamido)-N-[2-(4-methylphenyl)ethyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-(3-methoxypropanamido)-N-[2-(4-methylphenyl)ethyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-[(3-methoxypropanoyl)amino]-N-[2-(4-methylphenyl)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7770143
• LogD (pH = 7.4): 1.7770145
• Log P: 1.7770145
• Molar Refractivity: 94.2962 cm^3
• Polarizability: 36.57215 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.01
• LOG S: -2.49
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8