(1S,3R)-N-(3-fluorophenyl)-3-[2-(3-methoxyphenoxy)acetamido]cyclopentane-1-carboxamide

• ChemBase ID: 721456
• Molecular Formular: C21H23FN2O4
• Molecular Mass: 386.4167232
• Monoisotopic Mass: 386.16418545
• SMILES: C(=O)(Nc1cc(F)ccc1)[C@@H]1C[C@H](NC(=O)COc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O4/c1-27-18-6-3-7-19(12-18)28-13-20(25)23-17-9-8-14(10-17)21(26)24-16-5-2-4-15(22)11-16/h2-7,11-12,14,17H,8-10,13H2,1H3,(H,23,25)(H,24,26)/t14-,17+/m0/s1
• InChIKey: STUPDBKLUORCIJ-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N-(3-fluorophenyl)-3-[2-(3-methoxyphenoxy)acetamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-N-(3-fluorophenyl)-3-[2-(3-methoxyphenoxy)acetamido]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-N-(3-fluorophenyl)-3-{[(3-methoxyphenoxy)acetyl]amino}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7070704
• LogD (pH = 7.4): 2.7070699
• Log P: 2.7070704
• Molar Refractivity: 102.9347 cm^3
• Polarizability: 39.2272 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.49
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7